GENERAL INFO

Title: 000009996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 F 1 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: -234.122288686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8792 0.0217 -0.6110 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4415 -24.5176 -22.5263 2.6139 -0.9213 1.4800

JOB |

Energies

Energy Value Units
SCF Done: -234.122285190 Eh
Zero-point correction 0.083394 Eh
Thermal correction to Energy 0.088827 Eh
Thermal correction to Enthalpy 0.089771 Eh
Thermal correction to Gibbs Free Energy 0.055428 Eh
Sum of electronic and zero-point Energies -234.038891 Eh
Sum of electronic and thermal Energies -234.033459 Eh
Sum of electronic and thermal Enthalpies -234.032514 Eh
Sum of electronic and thermal Free Energies -234.066857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9128 0.0241 -0.4228 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2286 -24.3778 -22.8830 2.4466 1.1453 -1.7473

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