GENERAL INFO

Title: 000237870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4F2N2
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: -577.665062617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5082 5.0252 0.0000 5.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3501 -56.5955 -63.4215 13.6669 -0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -577.665052754 Eh
Zero-point correction 0.099640 Eh
Thermal correction to Energy 0.107559 Eh
Thermal correction to Enthalpy 0.108503 Eh
Thermal correction to Gibbs Free Energy 0.066725 Eh
Sum of electronic and zero-point Energies -577.565413 Eh
Sum of electronic and thermal Energies -577.557494 Eh
Sum of electronic and thermal Enthalpies -577.556550 Eh
Sum of electronic and thermal Free Energies -577.598328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6185 -4.9908 0.0000 5.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5940 -57.1511 -63.4213 14.0009 0.0008 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License