GENERAL INFO

Title: 000066316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39512
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: -689.230010056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6421 2.5112 -0.0315 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0640 -84.2981 -89.6019 -7.2925 0.0807 -0.2973

JOB |

Energies

Energy Value Units
SCF Done: -689.230008767 Eh
Zero-point correction 0.209564 Eh
Thermal correction to Energy 0.223935 Eh
Thermal correction to Enthalpy 0.224879 Eh
Thermal correction to Gibbs Free Energy 0.165166 Eh
Sum of electronic and zero-point Energies -689.020444 Eh
Sum of electronic and thermal Energies -689.006074 Eh
Sum of electronic and thermal Enthalpies -689.005129 Eh
Sum of electronic and thermal Free Energies -689.064843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6503 -2.4993 0.0086 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5256 -84.5063 -89.6115 7.2814 0.0074 0.0043

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