GENERAL INFO

Title: 000009773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 F 3 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: -432.465542361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1142 -0.2803 -0.0024 2.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7901 -33.3014 -33.1364 2.4712 -0.0053 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -432.465537411 Eh
Zero-point correction 0.067304 Eh
Thermal correction to Energy 0.073781 Eh
Thermal correction to Enthalpy 0.074726 Eh
Thermal correction to Gibbs Free Energy 0.037127 Eh
Sum of electronic and zero-point Energies -432.398234 Eh
Sum of electronic and thermal Energies -432.391756 Eh
Sum of electronic and thermal Enthalpies -432.390812 Eh
Sum of electronic and thermal Free Energies -432.428410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0916 0.4160 -0.0007 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2265 -33.6257 -33.1364 2.6860 0.0037 -0.0013

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