GENERAL INFO

Title: 000136007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 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: -1227.48493804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 0.0000 0.0004 0.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7713 -152.3125 -194.5503 -0.0003 0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1227.48493804 Eh
Zero-point correction 0.368460 Eh
Thermal correction to Energy 0.388337 Eh
Thermal correction to Enthalpy 0.389281 Eh
Thermal correction to Gibbs Free Energy 0.321564 Eh
Sum of electronic and zero-point Energies -1227.116478 Eh
Sum of electronic and thermal Energies -1227.096601 Eh
Sum of electronic and thermal Enthalpies -1227.095657 Eh
Sum of electronic and thermal Free Energies -1227.163374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 0.0000 0.0004 0.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7742 -152.3125 -194.5503 -0.0003 -0.0012 0.0000

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