GENERAL INFO

Title: 000142954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75986
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: -538.655106559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3842 0.0000 -0.0244 0.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4278 -71.0013 -84.1755 0.0001 0.8119 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -538.655102925 Eh
Zero-point correction 0.188606 Eh
Thermal correction to Energy 0.198361 Eh
Thermal correction to Enthalpy 0.199305 Eh
Thermal correction to Gibbs Free Energy 0.153453 Eh
Sum of electronic and zero-point Energies -538.466497 Eh
Sum of electronic and thermal Energies -538.456742 Eh
Sum of electronic and thermal Enthalpies -538.455798 Eh
Sum of electronic and thermal Free Energies -538.501650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3844 0.0000 -0.0216 0.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4229 -71.0014 -84.1863 0.0001 -0.7358 -0.0003

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