GENERAL INFO

Title: 000023838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14
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: -617.284658088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7203 0.0001 0.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3468 -81.7848 -100.9711 0.0000 0.0021 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -617.284658089 Eh
Zero-point correction 0.246190 Eh
Thermal correction to Energy 0.259033 Eh
Thermal correction to Enthalpy 0.259977 Eh
Thermal correction to Gibbs Free Energy 0.207681 Eh
Sum of electronic and zero-point Energies -617.038468 Eh
Sum of electronic and thermal Energies -617.025626 Eh
Sum of electronic and thermal Enthalpies -617.024681 Eh
Sum of electronic and thermal Free Energies -617.076977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7203 0.0001 0.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3468 -81.8701 -100.9711 0.0000 -0.0021 -0.0006

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