GENERAL INFO

Title: 000143036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -383.338483749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2844 -0.3930 1.1700 1.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7363 -46.2360 -48.7602 3.6815 -2.4665 4.9147

JOB |

Energies

Energy Value Units
SCF Done: -383.338470928 Eh
Zero-point correction 0.125017 Eh
Thermal correction to Energy 0.134083 Eh
Thermal correction to Enthalpy 0.135028 Eh
Thermal correction to Gibbs Free Energy 0.089594 Eh
Sum of electronic and zero-point Energies -383.213454 Eh
Sum of electronic and thermal Energies -383.204387 Eh
Sum of electronic and thermal Enthalpies -383.203443 Eh
Sum of electronic and thermal Free Energies -383.248877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2807 0.3923 1.1712 1.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4374 -46.4197 -48.8099 3.6327 2.2094 -4.9469

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