GENERAL INFO

Title: 000009105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8302
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: -1228.62301515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9084 -154.3688 -197.0459 -0.0747 -0.0006 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1228.62300960 Eh
Zero-point correction 0.388391 Eh
Thermal correction to Energy 0.409624 Eh
Thermal correction to Enthalpy 0.410568 Eh
Thermal correction to Gibbs Free Energy 0.339167 Eh
Sum of electronic and zero-point Energies -1228.234618 Eh
Sum of electronic and thermal Energies -1228.213386 Eh
Sum of electronic and thermal Enthalpies -1228.212442 Eh
Sum of electronic and thermal Free Energies -1228.283843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9085 -154.3692 -197.0457 -0.0694 0.0006 0.0018

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