GENERAL INFO

Title: 000139748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 7 N 3
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: -900.023268332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 -0.0848 -0.2381 0.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7395 -60.6475 -59.9829 0.0349 -0.0023 0.0999

JOB |

Energies

Energy Value Units
SCF Done: -900.023259229 Eh
Zero-point correction 0.031196 Eh
Thermal correction to Energy 0.042649 Eh
Thermal correction to Enthalpy 0.043593 Eh
Thermal correction to Gibbs Free Energy -0.006916 Eh
Sum of electronic and zero-point Energies -899.992064 Eh
Sum of electronic and thermal Energies -899.980610 Eh
Sum of electronic and thermal Enthalpies -899.979666 Eh
Sum of electronic and thermal Free Energies -900.030175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1167 0.0846 0.2330 0.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7335 -60.6473 -59.9852 -0.0287 0.0420 0.1007

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