GENERAL INFO

Title: 000136022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69971
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: -1382.05931654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5348 -172.3925 -221.2608 -0.2198 -0.0005 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1382.05931595 Eh
Zero-point correction 0.435423 Eh
Thermal correction to Energy 0.459473 Eh
Thermal correction to Enthalpy 0.460418 Eh
Thermal correction to Gibbs Free Energy 0.382004 Eh
Sum of electronic and zero-point Energies -1381.623893 Eh
Sum of electronic and thermal Energies -1381.599843 Eh
Sum of electronic and thermal Enthalpies -1381.598898 Eh
Sum of electronic and thermal Free Energies -1381.677312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5350 -172.3923 -221.2608 0.2216 -0.0005 0.0023

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