GENERAL INFO

Title: 000136658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 11 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: -1342.18689940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1651 -0.2227 0.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7104 -95.7860 -96.6366 0.0005 -0.0001 -0.2285

JOB |

Energies

Energy Value Units
SCF Done: -1342.18689793 Eh
Zero-point correction 0.060855 Eh
Thermal correction to Energy 0.076233 Eh
Thermal correction to Enthalpy 0.077177 Eh
Thermal correction to Gibbs Free Energy 0.019213 Eh
Sum of electronic and zero-point Energies -1342.126043 Eh
Sum of electronic and thermal Energies -1342.110665 Eh
Sum of electronic and thermal Enthalpies -1342.109721 Eh
Sum of electronic and thermal Free Energies -1342.167685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1642 -0.2234 0.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7104 -95.7834 -96.6349 0.0000 0.0000 -0.2232

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