GENERAL INFO

Title: 000137968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70580
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: -614.810149835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 0.0000 -0.0020 0.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6947 -78.6913 -100.2326 -0.0001 0.0014 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -614.810149833 Eh
Zero-point correction 0.202034 Eh
Thermal correction to Energy 0.212688 Eh
Thermal correction to Enthalpy 0.213632 Eh
Thermal correction to Gibbs Free Energy 0.165953 Eh
Sum of electronic and zero-point Energies -614.608116 Eh
Sum of electronic and thermal Energies -614.597462 Eh
Sum of electronic and thermal Enthalpies -614.596518 Eh
Sum of electronic and thermal Free Energies -614.644197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0228 0.0000 0.0020 0.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6944 -78.6913 -100.2326 0.0000 0.0014 -0.0021

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