GENERAL INFO

Title: 000161763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -765.399972084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5870 -1.5283 0.0010 7.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1856 -84.2936 -100.5352 -7.1270 0.0069 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -765.399969946 Eh
Zero-point correction 0.221548 Eh
Thermal correction to Energy 0.235910 Eh
Thermal correction to Enthalpy 0.236854 Eh
Thermal correction to Gibbs Free Energy 0.180833 Eh
Sum of electronic and zero-point Energies -765.178422 Eh
Sum of electronic and thermal Energies -765.164060 Eh
Sum of electronic and thermal Enthalpies -765.163116 Eh
Sum of electronic and thermal Free Energies -765.219137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6065 -1.4281 -0.0010 7.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0071 -84.2100 -100.5352 7.0820 0.0053 -0.0015

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