GENERAL INFO

Title: 000067856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -500.521061081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8527 4.1900 0.0000 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9024 -63.9825 -66.0392 1.9631 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -500.521081023 Eh
Zero-point correction 0.124718 Eh
Thermal correction to Energy 0.132465 Eh
Thermal correction to Enthalpy 0.133409 Eh
Thermal correction to Gibbs Free Energy 0.092104 Eh
Sum of electronic and zero-point Energies -500.396363 Eh
Sum of electronic and thermal Energies -500.388616 Eh
Sum of electronic and thermal Enthalpies -500.387672 Eh
Sum of electronic and thermal Free Energies -500.428977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0313 4.1496 0.0000 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0403 -63.5533 -66.0395 2.4566 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License