GENERAL INFO

Title: 000147981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 F 1 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: -963.135280237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2254 0.8019 2.1036 3.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6825 -123.4395 -124.0133 1.1772 13.9788 9.2266

JOB |

Energies

Energy Value Units
SCF Done: -963.135193479 Eh
Zero-point correction 0.305202 Eh
Thermal correction to Energy 0.322950 Eh
Thermal correction to Enthalpy 0.323894 Eh
Thermal correction to Gibbs Free Energy 0.257171 Eh
Sum of electronic and zero-point Energies -962.829992 Eh
Sum of electronic and thermal Energies -962.812244 Eh
Sum of electronic and thermal Enthalpies -962.811300 Eh
Sum of electronic and thermal Free Energies -962.878022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1964 -1.3467 1.8394 3.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0753 -116.2701 -132.4525 4.7590 -12.6781 -7.0233

Report data Creative Commons License
This HTML file Creative Commons License