GENERAL INFO

Title: 000000175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -228.237063810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6681 -0.1185 -0.0005 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0883 -35.1395 -24.9520 -0.1686 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -228.237063613 Eh
Zero-point correction 0.046544 Eh
Thermal correction to Energy 0.051030 Eh
Thermal correction to Enthalpy 0.051975 Eh
Thermal correction to Gibbs Free Energy 0.019258 Eh
Sum of electronic and zero-point Energies -228.190519 Eh
Sum of electronic and thermal Energies -228.186033 Eh
Sum of electronic and thermal Enthalpies -228.185089 Eh
Sum of electronic and thermal Free Energies -228.217806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9840 -0.1736 0.0003 3.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5960 -35.1385 -24.9520 0.1682 0.0003 0.0002

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