GENERAL INFO

Title: 000096712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64125
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: -1227.43190324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1340 -150.6932 -194.7299 -0.0001 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1227.43190325 Eh
Zero-point correction 0.366628 Eh
Thermal correction to Energy 0.386996 Eh
Thermal correction to Enthalpy 0.387940 Eh
Thermal correction to Gibbs Free Energy 0.318786 Eh
Sum of electronic and zero-point Energies -1227.065276 Eh
Sum of electronic and thermal Energies -1227.044908 Eh
Sum of electronic and thermal Enthalpies -1227.043963 Eh
Sum of electronic and thermal Free Energies -1227.113117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1340 -150.6932 -194.7299 0.0001 -0.0005 0.0004

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