GENERAL INFO

Title: 000136274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 F 2 N 1
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: -333.293913557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0337 -1.1269 -0.1068 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4868 -29.5315 -28.3807 0.9654 2.8516 -0.3645

JOB |

Energies

Energy Value Units
SCF Done: -333.293923146 Eh
Zero-point correction 0.075759 Eh
Thermal correction to Energy 0.081567 Eh
Thermal correction to Enthalpy 0.082512 Eh
Thermal correction to Gibbs Free Energy 0.046710 Eh
Sum of electronic and zero-point Energies -333.218164 Eh
Sum of electronic and thermal Energies -333.212356 Eh
Sum of electronic and thermal Enthalpies -333.211411 Eh
Sum of electronic and thermal Free Energies -333.247213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9882 -1.2454 0.0693 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2211 -29.4448 -28.7203 0.9907 2.7760 -0.3469

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