GENERAL INFO

Title: 000293504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F6N2O
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: -1130.32626068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3427 -1.6814 1.7705 3.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4538 -99.6254 -108.1461 -10.5575 -3.2147 -0.4914

JOB |

Energies

Energy Value Units
SCF Done: -1130.32624351 Eh
Zero-point correction 0.166539 Eh
Thermal correction to Energy 0.183369 Eh
Thermal correction to Enthalpy 0.184313 Eh
Thermal correction to Gibbs Free Energy 0.120631 Eh
Sum of electronic and zero-point Energies -1130.159705 Eh
Sum of electronic and thermal Energies -1130.142874 Eh
Sum of electronic and thermal Enthalpies -1130.141930 Eh
Sum of electronic and thermal Free Energies -1130.205612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2437 -1.8978 1.6775 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4298 -100.7841 -108.1152 -9.9712 -3.9074 -0.5387

Report data Creative Commons License
This HTML file Creative Commons License