GENERAL INFO

Title: 000067446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 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: -1226.32855122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5217 -151.5115 -192.1775 0.0001 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1226.32855123 Eh
Zero-point correction 0.347386 Eh
Thermal correction to Energy 0.365896 Eh
Thermal correction to Enthalpy 0.366841 Eh
Thermal correction to Gibbs Free Energy 0.303071 Eh
Sum of electronic and zero-point Energies -1225.981165 Eh
Sum of electronic and thermal Energies -1225.962655 Eh
Sum of electronic and thermal Enthalpies -1225.961711 Eh
Sum of electronic and thermal Free Energies -1226.025481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5217 -151.5114 -192.1775 -0.0001 0.0001 -0.0001

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