GENERAL INFO

Title: 000009406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 18
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: -1228.62479175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 0.0000 -0.0003 0.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7142 -153.7337 -197.0177 0.0000 0.0005 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1228.62479175 Eh
Zero-point correction 0.388292 Eh
Thermal correction to Energy 0.409539 Eh
Thermal correction to Enthalpy 0.410483 Eh
Thermal correction to Gibbs Free Energy 0.338739 Eh
Sum of electronic and zero-point Energies -1228.236500 Eh
Sum of electronic and thermal Energies -1228.215253 Eh
Sum of electronic and thermal Enthalpies -1228.214309 Eh
Sum of electronic and thermal Free Energies -1228.286053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0482 0.0000 0.0003 0.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7170 -153.7337 -197.0177 0.0000 0.0005 0.0028

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