GENERAL INFO

Title: 000135992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 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: -1380.91293419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0547 0.0000 0.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8746 -169.5419 -218.6704 0.0000 -0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1380.91293420 Eh
Zero-point correction 0.416835 Eh
Thermal correction to Energy 0.439589 Eh
Thermal correction to Enthalpy 0.440533 Eh
Thermal correction to Gibbs Free Energy 0.365530 Eh
Sum of electronic and zero-point Energies -1380.496099 Eh
Sum of electronic and thermal Energies -1380.473345 Eh
Sum of electronic and thermal Enthalpies -1380.472401 Eh
Sum of electronic and thermal Free Energies -1380.547405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0547 0.0000 0.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8746 -169.5439 -218.6704 0.0000 -0.0008 0.0006

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