GENERAL INFO

Title: 000135995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1151.32858053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4549 -144.1689 -183.6494 0.1863 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1151.32857510 Eh
Zero-point correction 0.355322 Eh
Thermal correction to Energy 0.374521 Eh
Thermal correction to Enthalpy 0.375465 Eh
Thermal correction to Gibbs Free Energy 0.309077 Eh
Sum of electronic and zero-point Energies -1150.973253 Eh
Sum of electronic and thermal Energies -1150.954055 Eh
Sum of electronic and thermal Enthalpies -1150.953110 Eh
Sum of electronic and thermal Free Energies -1151.019498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4546 -144.1696 -183.6492 -0.1821 0.0000 0.0004

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