GENERAL INFO

Title: 000000177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 1
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: -153.623489989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9456 -1.1621 -0.0012 3.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7480 -17.5736 -17.8350 -0.8508 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -153.623490343 Eh
Zero-point correction 0.054243 Eh
Thermal correction to Energy 0.058170 Eh
Thermal correction to Enthalpy 0.059114 Eh
Thermal correction to Gibbs Free Energy 0.029232 Eh
Sum of electronic and zero-point Energies -153.569247 Eh
Sum of electronic and thermal Energies -153.565321 Eh
Sum of electronic and thermal Enthalpies -153.564376 Eh
Sum of electronic and thermal Free Energies -153.594258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9067 1.2561 0.0003 3.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1380 -17.6401 -17.8349 1.0577 -0.0006 0.0002

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