GENERAL INFO

Title: 000062540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44247
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: -229.949911791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0688 1.5160 2.5983 3.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7012 -22.3256 -25.2306 2.1967 -1.3743 0.7276

JOB |

Energies

Energy Value Units
SCF Done: -229.949906321 Eh
Zero-point correction 0.082038 Eh
Thermal correction to Energy 0.087398 Eh
Thermal correction to Enthalpy 0.088342 Eh
Thermal correction to Gibbs Free Energy 0.054262 Eh
Sum of electronic and zero-point Energies -229.867869 Eh
Sum of electronic and thermal Energies -229.862509 Eh
Sum of electronic and thermal Enthalpies -229.861564 Eh
Sum of electronic and thermal Free Energies -229.895644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0794 1.6105 2.5365 3.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3141 -22.6725 -25.6847 2.2934 -1.5280 0.4825

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