GENERAL INFO

Title: 000143777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -228.711583625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0090 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5809 -30.5965 -22.7277 0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -228.711583626 Eh
Zero-point correction 0.060098 Eh
Thermal correction to Energy 0.064084 Eh
Thermal correction to Enthalpy 0.065028 Eh
Thermal correction to Gibbs Free Energy 0.033817 Eh
Sum of electronic and zero-point Energies -228.651485 Eh
Sum of electronic and thermal Energies -228.647499 Eh
Sum of electronic and thermal Enthalpies -228.646555 Eh
Sum of electronic and thermal Free Energies -228.677767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0090 0.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5809 -30.5965 -22.7277 0.0000 0.0000 0.0000

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