GENERAL INFO

Title: 000142086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 H 20
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: -1382.04387868 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
-174.5793 -174.5302 -215.6454 0.0000 -0.0008 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1382.04387869 Eh
Zero-point correction 0.434633 Eh
Thermal correction to Energy 0.458718 Eh
Thermal correction to Enthalpy 0.459662 Eh
Thermal correction to Gibbs Free Energy 0.381962 Eh
Sum of electronic and zero-point Energies -1381.609246 Eh
Sum of electronic and thermal Energies -1381.585161 Eh
Sum of electronic and thermal Enthalpies -1381.584216 Eh
Sum of electronic and thermal Free Energies -1381.661917 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
-174.5793 -174.5302 -215.6454 0.0000 0.0007 0.0007

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