GENERAL INFO

Title: 000151211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -229.977744234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 0.0513 -0.1543 0.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2143 -28.3420 -22.5380 -3.4877 -0.7020 -3.4683

JOB |

Energies

Energy Value Units
SCF Done: -229.977741368 Eh
Zero-point correction 0.082318 Eh
Thermal correction to Energy 0.087370 Eh
Thermal correction to Enthalpy 0.088314 Eh
Thermal correction to Gibbs Free Energy 0.055250 Eh
Sum of electronic and zero-point Energies -229.895424 Eh
Sum of electronic and thermal Energies -229.890371 Eh
Sum of electronic and thermal Enthalpies -229.889427 Eh
Sum of electronic and thermal Free Energies -229.922492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2600 -0.0290 -0.1462 0.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5745 -28.7867 -22.7541 -2.9400 0.4260 3.6579

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