GENERAL INFO

Title: 000134078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16
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: -846.835453365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5611 -0.0928 -0.0849 0.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6891 -108.6446 -135.7000 -0.2425 -0.0994 1.1279

JOB |

Energies

Energy Value Units
SCF Done: -846.835452182 Eh
Zero-point correction 0.305578 Eh
Thermal correction to Energy 0.321652 Eh
Thermal correction to Enthalpy 0.322596 Eh
Thermal correction to Gibbs Free Energy 0.263029 Eh
Sum of electronic and zero-point Energies -846.529874 Eh
Sum of electronic and thermal Energies -846.513800 Eh
Sum of electronic and thermal Enthalpies -846.512856 Eh
Sum of electronic and thermal Free Energies -846.572423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5611 0.0927 0.0855 0.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7503 -108.6166 -135.7244 0.2452 0.0044 0.7483

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