GENERAL INFO

Title: 000261178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4F6N2
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: -1052.81675175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6877 1.7857 0.9145 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4852 -88.8427 -94.8821 4.1206 1.8027 5.4413

JOB |

Energies

Energy Value Units
SCF Done: -1052.81674843 Eh
Zero-point correction 0.121748 Eh
Thermal correction to Energy 0.135814 Eh
Thermal correction to Enthalpy 0.136758 Eh
Thermal correction to Gibbs Free Energy 0.078607 Eh
Sum of electronic and zero-point Energies -1052.695000 Eh
Sum of electronic and thermal Energies -1052.680935 Eh
Sum of electronic and thermal Enthalpies -1052.679990 Eh
Sum of electronic and thermal Free Energies -1052.738141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7844 -1.8400 -0.3319 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9144 -85.3900 -97.9888 2.9099 0.9468 1.2042

Report data Creative Commons License
This HTML file Creative Commons License