GENERAL INFO

Title: 000155608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12
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: -768.292967160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9946 0.0000 0.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8347 -98.4043 -124.3005 -0.0001 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -768.292967159 Eh
Zero-point correction 0.248855 Eh
Thermal correction to Energy 0.262117 Eh
Thermal correction to Enthalpy 0.263061 Eh
Thermal correction to Gibbs Free Energy 0.209458 Eh
Sum of electronic and zero-point Energies -768.044112 Eh
Sum of electronic and thermal Energies -768.030850 Eh
Sum of electronic and thermal Enthalpies -768.029906 Eh
Sum of electronic and thermal Free Energies -768.083509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9946 0.0000 0.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8347 -98.3991 -124.3005 0.0000 0.0002 0.0002

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