GENERAL INFO

Title: 000011502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -539.932159066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5048 -70.0183 -91.1173 0.0612 0.0046 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -539.932160036 Eh
Zero-point correction 0.211253 Eh
Thermal correction to Energy 0.222657 Eh
Thermal correction to Enthalpy 0.223601 Eh
Thermal correction to Gibbs Free Energy 0.172224 Eh
Sum of electronic and zero-point Energies -539.720907 Eh
Sum of electronic and thermal Energies -539.709503 Eh
Sum of electronic and thermal Enthalpies -539.708559 Eh
Sum of electronic and thermal Free Energies -539.759936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5041 -70.0192 -91.1172 -0.0574 -0.0165 0.0079

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