GENERAL INFO

Title: 000042433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -689.234335947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8528 -3.0893 0.9506 3.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1971 -81.0746 -88.3793 -10.5912 -3.0142 1.1019

JOB |

Energies

Energy Value Units
SCF Done: -689.234308426 Eh
Zero-point correction 0.210037 Eh
Thermal correction to Energy 0.224223 Eh
Thermal correction to Enthalpy 0.225167 Eh
Thermal correction to Gibbs Free Energy 0.168442 Eh
Sum of electronic and zero-point Energies -689.024271 Eh
Sum of electronic and thermal Energies -689.010086 Eh
Sum of electronic and thermal Enthalpies -689.009142 Eh
Sum of electronic and thermal Free Energies -689.065867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8443 2.9752 1.2687 3.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9000 -80.1561 -88.6715 -10.5986 1.5889 -1.3988

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