GENERAL INFO

Title: 000136167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 5 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: -591.396073757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5168 0.0026 -0.0851 0.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9857 -38.0125 -37.3930 -0.0020 0.0482 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -591.396069564 Eh
Zero-point correction 0.020318 Eh
Thermal correction to Energy 0.026947 Eh
Thermal correction to Enthalpy 0.027891 Eh
Thermal correction to Gibbs Free Energy -0.010847 Eh
Sum of electronic and zero-point Energies -591.375751 Eh
Sum of electronic and thermal Energies -591.369123 Eh
Sum of electronic and thermal Enthalpies -591.368178 Eh
Sum of electronic and thermal Free Energies -591.406917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 -0.0002 -0.0679 0.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9783 -38.0126 -37.3940 -0.0012 -0.0786 0.0000

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