GENERAL INFO

Title: 000123016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12
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: -654.123294651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 0.2274 0.0130 1.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0756 -85.6157 -105.6630 1.1972 0.5874 0.4418

JOB |

Energies

Energy Value Units
SCF Done: -654.123290690 Eh
Zero-point correction 0.230614 Eh
Thermal correction to Energy 0.242460 Eh
Thermal correction to Enthalpy 0.243404 Eh
Thermal correction to Gibbs Free Energy 0.192784 Eh
Sum of electronic and zero-point Energies -653.892677 Eh
Sum of electronic and thermal Energies -653.880831 Eh
Sum of electronic and thermal Enthalpies -653.879887 Eh
Sum of electronic and thermal Free Energies -653.930506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0987 -0.2094 0.0120 1.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0773 -85.6600 -105.6635 1.0865 -0.5715 -0.4396

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