GENERAL INFO

Title: 000068966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -351.876707674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 2.9969 -0.3729 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7484 -44.8293 -41.7118 -0.9095 5.6819 -0.1883

JOB |

Energies

Energy Value Units
SCF Done: -351.876699906 Eh
Zero-point correction 0.167442 Eh
Thermal correction to Energy 0.176642 Eh
Thermal correction to Enthalpy 0.177586 Eh
Thermal correction to Gibbs Free Energy 0.132687 Eh
Sum of electronic and zero-point Energies -351.709258 Eh
Sum of electronic and thermal Energies -351.700058 Eh
Sum of electronic and thermal Enthalpies -351.699114 Eh
Sum of electronic and thermal Free Energies -351.744013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 3.0126 0.2120 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7170 -44.8029 -41.7981 1.0339 5.6849 0.4905

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