GENERAL INFO

Title: 000136044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 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: -1152.48617936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 0.1190 -0.0004 0.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8167 -145.5011 -186.1432 0.2976 -0.0023 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -1152.48618135 Eh
Zero-point correction 0.375226 Eh
Thermal correction to Energy 0.395698 Eh
Thermal correction to Enthalpy 0.396643 Eh
Thermal correction to Gibbs Free Energy 0.326568 Eh
Sum of electronic and zero-point Energies -1152.110955 Eh
Sum of electronic and thermal Energies -1152.090483 Eh
Sum of electronic and thermal Enthalpies -1152.089539 Eh
Sum of electronic and thermal Free Energies -1152.159614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -0.1190 0.0004 0.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8170 -145.5041 -186.1432 -0.2995 0.0007 0.0016

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