GENERAL INFO

Title: 000176783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -731.438449448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7793 0.7245 0.0000 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9421 -92.3451 -119.2501 -2.1645 -0.0008 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -731.438438398 Eh
Zero-point correction 0.263650 Eh
Thermal correction to Energy 0.278022 Eh
Thermal correction to Enthalpy 0.278966 Eh
Thermal correction to Gibbs Free Energy 0.222600 Eh
Sum of electronic and zero-point Energies -731.174788 Eh
Sum of electronic and thermal Energies -731.160416 Eh
Sum of electronic and thermal Enthalpies -731.159472 Eh
Sum of electronic and thermal Free Energies -731.215838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7925 0.7103 0.0000 1.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9408 -92.4692 -119.2501 -2.1324 -0.0003 0.0017

Report data Creative Commons License
This HTML file Creative Commons License