GENERAL INFO

Title: 000062856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 3
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: -458.547301345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7677 -0.6649 -2.4564 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1689 -54.6038 -58.7755 12.0753 9.0316 -5.3865

JOB |

Energies

Energy Value Units
SCF Done: -458.547297505 Eh
Zero-point correction 0.131473 Eh
Thermal correction to Energy 0.140418 Eh
Thermal correction to Enthalpy 0.141362 Eh
Thermal correction to Gibbs Free Energy 0.096674 Eh
Sum of electronic and zero-point Energies -458.415824 Eh
Sum of electronic and thermal Energies -458.406879 Eh
Sum of electronic and thermal Enthalpies -458.405935 Eh
Sum of electronic and thermal Free Energies -458.450623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0656 2.3246 1.2873 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0746 -52.6538 -49.8102 -13.3052 1.2098 -1.0867

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