GENERAL INFO

Title: 000159639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 O 4
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: -377.884523162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0090 -40.9302 -32.3853 -9.8795 -0.0015 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -377.884522367 Eh
Zero-point correction 0.045542 Eh
Thermal correction to Energy 0.051331 Eh
Thermal correction to Enthalpy 0.052275 Eh
Thermal correction to Gibbs Free Energy 0.014645 Eh
Sum of electronic and zero-point Energies -377.838980 Eh
Sum of electronic and thermal Energies -377.833192 Eh
Sum of electronic and thermal Enthalpies -377.832247 Eh
Sum of electronic and thermal Free Energies -377.869878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1946 -43.7445 -32.3853 6.4859 0.0020 0.0025

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