GENERAL INFO

Title: 000138935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 2 N 2
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: -346.761210961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1869 -0.0025 -0.2586 0.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4199 -26.6404 -26.1858 0.0066 0.7729 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -346.761210337 Eh
Zero-point correction 0.014837 Eh
Thermal correction to Energy 0.019676 Eh
Thermal correction to Enthalpy 0.020620 Eh
Thermal correction to Gibbs Free Energy -0.013207 Eh
Sum of electronic and zero-point Energies -346.746373 Eh
Sum of electronic and thermal Energies -346.741535 Eh
Sum of electronic and thermal Enthalpies -346.740590 Eh
Sum of electronic and thermal Free Energies -346.774417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1835 -0.0025 0.2609 0.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4515 -26.6404 -26.1957 -0.0016 0.8734 -0.0015

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