GENERAL INFO

Title: 000078740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -487.710921916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4692 -0.0401 1.1806 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9949 -39.1125 -40.8167 -3.6475 0.6841 -0.2517

JOB |

Energies

Energy Value Units
SCF Done: -487.710923070 Eh
Zero-point correction 0.083380 Eh
Thermal correction to Energy 0.091124 Eh
Thermal correction to Enthalpy 0.092068 Eh
Thermal correction to Gibbs Free Energy 0.051075 Eh
Sum of electronic and zero-point Energies -487.627543 Eh
Sum of electronic and thermal Energies -487.619799 Eh
Sum of electronic and thermal Enthalpies -487.618855 Eh
Sum of electronic and thermal Free Energies -487.659849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5829 -0.7981 0.4288 2.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1313 -39.6700 -39.8209 -2.4623 -2.7149 1.0685

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