GENERAL INFO

Title: 000009131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -844.456745345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 -0.2036 0.0000 0.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3161 -105.1126 -135.1171 -0.7189 -0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -844.456745129 Eh
Zero-point correction 0.262602 Eh
Thermal correction to Energy 0.276409 Eh
Thermal correction to Enthalpy 0.277353 Eh
Thermal correction to Gibbs Free Energy 0.222782 Eh
Sum of electronic and zero-point Energies -844.194143 Eh
Sum of electronic and thermal Energies -844.180336 Eh
Sum of electronic and thermal Enthalpies -844.179392 Eh
Sum of electronic and thermal Free Energies -844.233963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6755 -0.2070 0.0000 0.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3122 -105.1091 -135.1170 0.7135 0.0000 0.0009

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