GENERAL INFO

Title: 000013050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10316
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: -613.156739645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3995 -3.1523 1.3614 3.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8170 -78.5367 -75.5634 -1.8680 6.7259 -2.3165

JOB |

Energies

Energy Value Units
SCF Done: -613.156747922 Eh
Zero-point correction 0.199121 Eh
Thermal correction to Energy 0.212054 Eh
Thermal correction to Enthalpy 0.212998 Eh
Thermal correction to Gibbs Free Energy 0.157780 Eh
Sum of electronic and zero-point Energies -612.957627 Eh
Sum of electronic and thermal Energies -612.944694 Eh
Sum of electronic and thermal Enthalpies -612.943750 Eh
Sum of electronic and thermal Free Energies -612.998968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9306 -3.1240 0.5083 3.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8037 -77.1675 -79.3345 2.8423 4.1867 1.6786

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