GENERAL INFO

Title: 000067855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -423.192122109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5352 1.2380 0.0002 5.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8272 -46.9773 -52.7563 -0.0395 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -423.192121133 Eh
Zero-point correction 0.088946 Eh
Thermal correction to Energy 0.096027 Eh
Thermal correction to Enthalpy 0.096971 Eh
Thermal correction to Gibbs Free Energy 0.057215 Eh
Sum of electronic and zero-point Energies -423.103175 Eh
Sum of electronic and thermal Energies -423.096094 Eh
Sum of electronic and thermal Enthalpies -423.095150 Eh
Sum of electronic and thermal Free Energies -423.134906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5755 -1.0417 0.0002 5.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2267 -46.8842 -52.7563 -0.6387 -0.0006 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License