GENERAL INFO

Title: 000007865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5770
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: -228.776084902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9170 -0.4399 0.0000 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0143 -23.6363 -23.1404 5.6291 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -228.776077963 Eh
Zero-point correction 0.059713 Eh
Thermal correction to Energy 0.064448 Eh
Thermal correction to Enthalpy 0.065392 Eh
Thermal correction to Gibbs Free Energy 0.032474 Eh
Sum of electronic and zero-point Energies -228.716365 Eh
Sum of electronic and thermal Energies -228.711630 Eh
Sum of electronic and thermal Enthalpies -228.710686 Eh
Sum of electronic and thermal Free Energies -228.743604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8554 0.6527 0.0000 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0095 -24.8710 -23.1403 5.5344 -0.0001 0.0001

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