GENERAL INFO

Title: 000139713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74234
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: -1151.34337472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 -0.0414 -0.0001 0.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8709 -143.2890 -183.5458 -0.0511 -0.0027 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1151.34337473 Eh
Zero-point correction 0.356172 Eh
Thermal correction to Energy 0.375371 Eh
Thermal correction to Enthalpy 0.376315 Eh
Thermal correction to Gibbs Free Energy 0.309386 Eh
Sum of electronic and zero-point Energies -1150.987203 Eh
Sum of electronic and thermal Energies -1150.968004 Eh
Sum of electronic and thermal Enthalpies -1150.967060 Eh
Sum of electronic and thermal Free Energies -1151.033989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 0.0414 0.0001 0.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8721 -143.2892 -183.5458 0.0506 0.0027 -0.0022

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