GENERAL INFO

Title: 000078986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 15 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: -1779.33325267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 0.1475 -0.0929 0.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6172 -123.9533 -123.3434 0.1365 0.1755 -0.2601

JOB |

Energies

Energy Value Units
SCF Done: -1779.33316279 Eh
Zero-point correction 0.077640 Eh
Thermal correction to Energy 0.097657 Eh
Thermal correction to Enthalpy 0.098601 Eh
Thermal correction to Gibbs Free Energy 0.029144 Eh
Sum of electronic and zero-point Energies -1779.255523 Eh
Sum of electronic and thermal Energies -1779.235506 Eh
Sum of electronic and thermal Enthalpies -1779.234561 Eh
Sum of electronic and thermal Free Energies -1779.304018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.1576 -0.0766 0.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6892 -123.8571 -123.3703 0.1693 -0.2028 0.2800

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