GENERAL INFO

Title: 000082338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1152.33934231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9935 -144.4171 -186.1778 0.0003 -0.0029 -0.5881

JOB |

Energies

Energy Value Units
SCF Done: -1152.33934362 Eh
Zero-point correction 0.369569 Eh
Thermal correction to Energy 0.393207 Eh
Thermal correction to Enthalpy 0.394151 Eh
Thermal correction to Gibbs Free Energy 0.311806 Eh
Sum of electronic and zero-point Energies -1151.969774 Eh
Sum of electronic and thermal Energies -1151.946137 Eh
Sum of electronic and thermal Enthalpies -1151.945193 Eh
Sum of electronic and thermal Free Energies -1152.027538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9935 -144.4087 -186.1861 0.0002 -0.0045 0.0416

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