GENERAL INFO

Title: 000028043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18113
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: -846.852126340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 0.1451 0.0000 0.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7176 -108.2129 -136.2759 0.2846 -0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -846.852135767 Eh
Zero-point correction 0.305243 Eh
Thermal correction to Energy 0.321472 Eh
Thermal correction to Enthalpy 0.322417 Eh
Thermal correction to Gibbs Free Energy 0.262850 Eh
Sum of electronic and zero-point Energies -846.546893 Eh
Sum of electronic and thermal Energies -846.530663 Eh
Sum of electronic and thermal Enthalpies -846.529719 Eh
Sum of electronic and thermal Free Energies -846.589285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7675 -0.1490 0.0000 0.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8092 -108.2088 -136.2762 -0.2758 0.0005 0.0012

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