GENERAL INFO

Title: 000137345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 N 2
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: -755.234414833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3176 0.4166 0.0000 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9687 -86.1849 -75.4735 -1.8871 -0.0069 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -755.234413813 Eh
Zero-point correction 0.141361 Eh
Thermal correction to Energy 0.152649 Eh
Thermal correction to Enthalpy 0.153594 Eh
Thermal correction to Gibbs Free Energy 0.103210 Eh
Sum of electronic and zero-point Energies -755.093053 Eh
Sum of electronic and thermal Energies -755.081764 Eh
Sum of electronic and thermal Enthalpies -755.080820 Eh
Sum of electronic and thermal Free Energies -755.131204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3210 0.3797 0.0000 4.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4290 -86.0971 -75.4735 1.6459 -0.0071 0.0233

Report data Creative Commons License
This HTML file Creative Commons License