GENERAL INFO

Title: 000009713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 5 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: -815.031411083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9555 -0.1159 -0.0042 0.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3646 -72.9302 -62.4087 -0.2384 -0.0122 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -815.031410531 Eh
Zero-point correction 0.048991 Eh
Thermal correction to Energy 0.058678 Eh
Thermal correction to Enthalpy 0.059623 Eh
Thermal correction to Gibbs Free Energy 0.011346 Eh
Sum of electronic and zero-point Energies -814.982419 Eh
Sum of electronic and thermal Energies -814.972732 Eh
Sum of electronic and thermal Enthalpies -814.971788 Eh
Sum of electronic and thermal Free Energies -815.020065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9562 0.1096 -0.0033 0.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2234 -72.9268 -62.4087 -0.2195 0.0001 0.0010

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