GENERAL INFO

Title: 000298212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H3F7N2
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: -1189.94995564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2199 0.6861 -0.1640 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5086 -119.6350 -99.5972 1.0797 0.1113 1.1227

JOB |

Energies

Energy Value Units
SCF Done: -1189.94992357 Eh
Zero-point correction 0.119267 Eh
Thermal correction to Energy 0.136148 Eh
Thermal correction to Enthalpy 0.137092 Eh
Thermal correction to Gibbs Free Energy 0.074720 Eh
Sum of electronic and zero-point Energies -1189.830657 Eh
Sum of electronic and thermal Energies -1189.813775 Eh
Sum of electronic and thermal Enthalpies -1189.812831 Eh
Sum of electronic and thermal Free Energies -1189.875204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2469 -0.5148 0.0143 4.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8835 -119.7961 -99.5276 0.2560 -0.0752 0.0007

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