GENERAL INFO

Title: 000020161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.176764719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7776 -0.4776 -0.0634 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7771 -78.2724 -78.8601 -12.8069 -0.3566 0.1420

JOB |

Energies

Energy Value Units
SCF Done: -613.176755064 Eh
Zero-point correction 0.198660 Eh
Thermal correction to Energy 0.211653 Eh
Thermal correction to Enthalpy 0.212597 Eh
Thermal correction to Gibbs Free Energy 0.158755 Eh
Sum of electronic and zero-point Energies -612.978095 Eh
Sum of electronic and thermal Energies -612.965102 Eh
Sum of electronic and thermal Enthalpies -612.964158 Eh
Sum of electronic and thermal Free Energies -613.018000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7639 -0.4723 0.1739 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1962 -78.6795 -78.9917 12.3769 -0.9697 0.5160

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