GENERAL INFO

Title: 000136497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69563
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: -346.814375619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2333 0.0001 -0.0031 0.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1699 -27.2924 -27.4322 -0.0004 0.0024 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -346.814375617 Eh
Zero-point correction 0.015987 Eh
Thermal correction to Energy 0.020162 Eh
Thermal correction to Enthalpy 0.021106 Eh
Thermal correction to Gibbs Free Energy -0.011141 Eh
Sum of electronic and zero-point Energies -346.798389 Eh
Sum of electronic and thermal Energies -346.794214 Eh
Sum of electronic and thermal Enthalpies -346.793270 Eh
Sum of electronic and thermal Free Energies -346.825517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2333 0.0001 -0.0029 0.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1234 -27.2924 -27.4322 0.0000 0.0012 -0.0003

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