GENERAL INFO

Title: -
Program: Gaussian 09 EM64L-G09RevD.01
Formula: C2H4O
Calculation type: Geometry optimization Minimum
Method(s): ONIOM B3LYP UFF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

QM/MM section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -114.500629342 Eh
low model 0.000892815259 Eh
high model -114.500629341827 Eh
low real 0.003089316903 Eh
Oniom : Extrapolated energy -114.498432840183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8910 1.4626 0.0000 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.2366 -11.1344 -11.4698 -1.0230 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.500629342 Eh
low model 0.000892815259 Eh
high model -114.500629341827 Eh
low real 0.003089316903 Eh
Oniom : Extrapolated energy -114.498432840183 Eh
Zero-point correction 0.056214 Eh
Thermal correction to Energy 0.059985 Eh
Thermal correction to Enthalpy 0.060929 Eh
Thermal correction to Gibbs Free Energy 0.031255 Eh
Sum of electronic and zero-point Energies -114.442219 Eh
Sum of electronic and thermal Energies -114.438448 Eh
Sum of electronic and thermal Enthalpies -114.437504 Eh
Sum of electronic and thermal Free Energies -114.467178 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7744 1.2917 0.0000 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1085 -11.3369 -11.3713 -0.9121 0.0000 0.0000

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