GENERAL INFO

Title: 000068425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1817.38758465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1581 0.0316 -0.1986 0.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0612 -131.4894 -130.8745 0.1339 -0.0535 -0.1652

JOB |

Energies

Energy Value Units
SCF Done: -1817.38756192 Eh
Zero-point correction 0.083899 Eh
Thermal correction to Energy 0.105067 Eh
Thermal correction to Enthalpy 0.106011 Eh
Thermal correction to Gibbs Free Energy 0.034043 Eh
Sum of electronic and zero-point Energies -1817.303663 Eh
Sum of electronic and thermal Energies -1817.282495 Eh
Sum of electronic and thermal Enthalpies -1817.281551 Eh
Sum of electronic and thermal Free Energies -1817.353519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 -0.0009 -0.2005 0.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0574 -131.5393 -130.8344 -0.0146 -0.0888 -0.0020

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