GENERAL INFO

Title: 000000995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10
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: -538.774846146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0248 0.0000 0.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5798 -68.9059 -88.7339 0.0000 -0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -538.774846145 Eh
Zero-point correction 0.191467 Eh
Thermal correction to Energy 0.201051 Eh
Thermal correction to Enthalpy 0.201995 Eh
Thermal correction to Gibbs Free Energy 0.156518 Eh
Sum of electronic and zero-point Energies -538.583380 Eh
Sum of electronic and thermal Energies -538.573795 Eh
Sum of electronic and thermal Enthalpies -538.572851 Eh
Sum of electronic and thermal Free Energies -538.618328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0248 0.0000 0.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5799 -68.9062 -88.7340 0.0000 -0.0002 0.0009

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