GENERAL INFO

Title: 000160350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102166
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: -844.437574964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1849 0.5245 0.0005 1.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7471 -106.8426 -135.2015 -1.8863 -0.0015 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -844.437579561 Eh
Zero-point correction 0.261928 Eh
Thermal correction to Energy 0.275843 Eh
Thermal correction to Enthalpy 0.276788 Eh
Thermal correction to Gibbs Free Energy 0.221944 Eh
Sum of electronic and zero-point Energies -844.175652 Eh
Sum of electronic and thermal Energies -844.161736 Eh
Sum of electronic and thermal Enthalpies -844.160792 Eh
Sum of electronic and thermal Free Energies -844.215636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1823 0.5303 0.0005 1.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7881 -106.8585 -135.2015 -1.8865 -0.0019 0.0005

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