GENERAL INFO

Title: /Gaussian09_calculations/opt SIII_raman
Browse item: https://www.iochem-bd.org:443/handle/10/13633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Roser, Morales: Universitat Rovira i Virgili
Formula: C80U2
Calculation type: Geometry optimization Structure
Method(s): UBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4002.85950655 Eh
Zero-point correction 0.484679 Eh
Thermal correction to Energy 0.519756 Eh
Thermal correction to Enthalpy 0.520700 Eh
Thermal correction to Gibbs Free Energy 0.424456 Eh
Sum of electronic and zero-point Energies -4002.374788 Eh
Sum of electronic and thermal Energies -4002.339711 Eh
Sum of electronic and thermal Enthalpies -4002.338767 Eh
Sum of electronic and thermal Free Energies -4002.435011 Eh

Spin

S^2

S**2 before annihilation = 12.1215

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0031 0.6079 0.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.5092 -528.2148 -527.4139 -0.2950 -0.1162 0.0342

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