GENERAL INFO

Title: 000125532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65950
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: -844.377154470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0733 -0.1250 0.0005 1.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9768 -106.0995 -135.0627 -1.3866 0.0033 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -844.377157454 Eh
Zero-point correction 0.258787 Eh
Thermal correction to Energy 0.274145 Eh
Thermal correction to Enthalpy 0.275089 Eh
Thermal correction to Gibbs Free Energy 0.216417 Eh
Sum of electronic and zero-point Energies -844.118371 Eh
Sum of electronic and thermal Energies -844.103013 Eh
Sum of electronic and thermal Enthalpies -844.102069 Eh
Sum of electronic and thermal Free Energies -844.160740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0727 0.1302 0.0005 1.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0158 -106.1140 -135.0626 -1.3948 -0.0033 -0.0003

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