GENERAL INFO

Title: -
Program: Gaussian 09 EM64L-G09RevD.01
Formula: C16H22BN8O4Ag
Calculation type: Geometry optimization Minimum
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylEthanoate
Eps= 6.861500
Eps(inf)= 1.853410

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Energies

Energy Value Units
SCF Done: -1533.08876092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7392 0.1088 0.2190 2.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6484 -178.1320 -177.8803 9.9336 -7.1325 -0.6862

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Energies

Energy Value Units
SCF Done: -1533.08876092 Eh
Zero-point correction 0.381801 Eh
Thermal correction to Energy 0.415382 Eh
Thermal correction to Enthalpy 0.416326 Eh
Thermal correction to Gibbs Free Energy 0.307050 Eh
Sum of electronic and zero-point Energies -1532.706960 Eh
Sum of electronic and thermal Energies -1532.673379 Eh
Sum of electronic and thermal Enthalpies -1532.672434 Eh
Sum of electronic and thermal Free Energies -1532.781711 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7392 0.1088 0.2190 2.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6484 -178.1320 -177.8804 9.9336 -7.1325 -0.6862

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