GENERAL INFO

Title: 000136462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -411.703418241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 -0.0085 0.4939 3.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0166 -42.4453 -41.5786 0.0015 0.7884 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -411.703433004 Eh
Zero-point correction 0.127550 Eh
Thermal correction to Energy 0.136297 Eh
Thermal correction to Enthalpy 0.137241 Eh
Thermal correction to Gibbs Free Energy 0.095128 Eh
Sum of electronic and zero-point Energies -411.575883 Eh
Sum of electronic and thermal Energies -411.567136 Eh
Sum of electronic and thermal Enthalpies -411.566192 Eh
Sum of electronic and thermal Free Energies -411.608305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4894 0.0006 0.6543 3.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0348 -42.4456 -41.6868 -0.0007 -0.9901 -0.0004

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