GENERAL INFO

Title: 000160249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14
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: -845.664824788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 -0.6598 -0.0172 0.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7429 -107.8256 -134.2058 1.7852 0.0849 0.1352

JOB |

Energies

Energy Value Units
SCF Done: -845.664782797 Eh
Zero-point correction 0.285615 Eh
Thermal correction to Energy 0.299793 Eh
Thermal correction to Enthalpy 0.300738 Eh
Thermal correction to Gibbs Free Energy 0.245632 Eh
Sum of electronic and zero-point Energies -845.379168 Eh
Sum of electronic and thermal Energies -845.364989 Eh
Sum of electronic and thermal Enthalpies -845.364045 Eh
Sum of electronic and thermal Free Energies -845.419151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4154 -0.6539 0.0165 0.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7158 -107.9259 -134.2053 -1.7788 0.1006 -0.0906

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