GENERAL INFO

Title: 000137036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -192.423227110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7394 0.0000 0.0003 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3031 -15.1291 -15.1291 0.0000 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -192.423227114 Eh
Zero-point correction 0.009371 Eh
Thermal correction to Energy 0.012360 Eh
Thermal correction to Enthalpy 0.013304 Eh
Thermal correction to Gibbs Free Energy -0.012370 Eh
Sum of electronic and zero-point Energies -192.413856 Eh
Sum of electronic and thermal Energies -192.410867 Eh
Sum of electronic and thermal Enthalpies -192.409923 Eh
Sum of electronic and thermal Free Energies -192.435597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7394 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1291 -15.1291 -19.7107 0.0000 0.0000 0.0000

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