GENERAL INFO

Title: 000140187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 8 N 4
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: -1054.33754985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0058 -0.0031 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7008 -71.8250 -71.2803 -0.0059 -0.0012 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1054.33755002 Eh
Zero-point correction 0.036860 Eh
Thermal correction to Energy 0.050471 Eh
Thermal correction to Enthalpy 0.051416 Eh
Thermal correction to Gibbs Free Energy -0.003117 Eh
Sum of electronic and zero-point Energies -1054.300690 Eh
Sum of electronic and thermal Energies -1054.287079 Eh
Sum of electronic and thermal Enthalpies -1054.286134 Eh
Sum of electronic and thermal Free Energies -1054.340667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0058 0.0031 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7007 -71.8251 -71.2803 0.0052 0.0044 -0.0004

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