GENERAL INFO

Title: 000006797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1
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: -594.058984361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8529 -1.8804 0.0003 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8111 -77.2477 -92.9779 6.4061 -0.0022 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -594.058984259 Eh
Zero-point correction 0.206225 Eh
Thermal correction to Energy 0.217602 Eh
Thermal correction to Enthalpy 0.218546 Eh
Thermal correction to Gibbs Free Energy 0.168646 Eh
Sum of electronic and zero-point Energies -593.852760 Eh
Sum of electronic and thermal Energies -593.841383 Eh
Sum of electronic and thermal Enthalpies -593.840439 Eh
Sum of electronic and thermal Free Energies -593.890338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8464 -1.8833 0.0003 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6587 -77.3462 -92.9779 6.2894 -0.0023 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License