GENERAL INFO

Title: 000141893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8
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: -385.228732366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5722 0.0000 -0.0145 1.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7143 -51.5478 -61.9071 0.0000 0.1381 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -385.228732713 Eh
Zero-point correction 0.143038 Eh
Thermal correction to Energy 0.149809 Eh
Thermal correction to Enthalpy 0.150753 Eh
Thermal correction to Gibbs Free Energy 0.111996 Eh
Sum of electronic and zero-point Energies -385.085695 Eh
Sum of electronic and thermal Energies -385.078923 Eh
Sum of electronic and thermal Enthalpies -385.077979 Eh
Sum of electronic and thermal Free Energies -385.116737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5723 0.0000 0.0023 1.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8237 -51.5478 -61.9086 0.0000 -0.0055 0.0000

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