GENERAL INFO

Title: 000009120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8288
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: -1382.06234269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0363 0.0009 0.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2099 -171.6073 -221.2737 -0.0001 -0.0013 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1382.06234271 Eh
Zero-point correction 0.435311 Eh
Thermal correction to Energy 0.459374 Eh
Thermal correction to Enthalpy 0.460318 Eh
Thermal correction to Gibbs Free Energy 0.382142 Eh
Sum of electronic and zero-point Energies -1381.627032 Eh
Sum of electronic and thermal Energies -1381.602968 Eh
Sum of electronic and thermal Enthalpies -1381.602024 Eh
Sum of electronic and thermal Free Energies -1381.680201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0363 0.0009 0.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2098 -171.6077 -221.2737 -0.0001 -0.0014 -0.0043

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