GENERAL INFO

Title: 000137122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1077.51782028 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
-149.8404 -168.7620 -140.0103 -0.0004 -0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1077.51782028 Eh
Zero-point correction 0.386887 Eh
Thermal correction to Energy 0.406086 Eh
Thermal correction to Enthalpy 0.407030 Eh
Thermal correction to Gibbs Free Energy 0.340842 Eh
Sum of electronic and zero-point Energies -1077.130933 Eh
Sum of electronic and thermal Energies -1077.111734 Eh
Sum of electronic and thermal Enthalpies -1077.110790 Eh
Sum of electronic and thermal Free Energies -1077.176978 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
-149.8404 -168.7620 -140.0103 0.0000 0.0001 -0.0009

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