GENERAL INFO

Title: 000087768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56934
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: -765.362901930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1016 5.6848 2.6791 6.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6858 -96.7455 -93.0307 0.3803 -1.2041 2.5823

JOB |

Energies

Energy Value Units
SCF Done: -765.362878055 Eh
Zero-point correction 0.222167 Eh
Thermal correction to Energy 0.237146 Eh
Thermal correction to Enthalpy 0.238090 Eh
Thermal correction to Gibbs Free Energy 0.179374 Eh
Sum of electronic and zero-point Energies -765.140711 Eh
Sum of electronic and thermal Energies -765.125732 Eh
Sum of electronic and thermal Enthalpies -765.124788 Eh
Sum of electronic and thermal Free Energies -765.183504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 -6.2400 -0.6189 6.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9969 -94.0994 -96.2137 -1.4140 1.8122 -3.5923

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