GENERAL INFO

Title: 000143045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -614.764479907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2841 -0.0419 1.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0222 -81.3723 -99.9197 0.0000 0.0001 0.4937

JOB |

Energies

Energy Value Units
SCF Done: -614.764475943 Eh
Zero-point correction 0.200937 Eh
Thermal correction to Energy 0.212511 Eh
Thermal correction to Enthalpy 0.213455 Eh
Thermal correction to Gibbs Free Energy 0.163251 Eh
Sum of electronic and zero-point Energies -614.563539 Eh
Sum of electronic and thermal Energies -614.551965 Eh
Sum of electronic and thermal Enthalpies -614.551021 Eh
Sum of electronic and thermal Free Energies -614.601225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2848 0.0031 1.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0222 -81.4413 -99.9321 0.0000 -0.0001 -0.0082

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