GENERAL INFO

Title: 000177114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 2
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: -652.181240350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5941 0.9543 0.0028 1.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2259 -101.1496 -89.2471 -5.9880 0.0051 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -652.181243037 Eh
Zero-point correction 0.212812 Eh
Thermal correction to Energy 0.226151 Eh
Thermal correction to Enthalpy 0.227095 Eh
Thermal correction to Gibbs Free Energy 0.171687 Eh
Sum of electronic and zero-point Energies -651.968431 Eh
Sum of electronic and thermal Energies -651.955092 Eh
Sum of electronic and thermal Enthalpies -651.954148 Eh
Sum of electronic and thermal Free Energies -652.009556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5898 -0.9569 -0.0014 1.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1168 -101.0916 -89.2471 6.2664 0.0006 -0.0066

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