GENERAL INFO

Title: 000139083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -700.554716105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 0.1005 -0.1679 0.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9016 -50.6847 -48.4101 -0.6464 -0.4168 1.2463

JOB |

Energies

Energy Value Units
SCF Done: -700.554681930 Eh
Zero-point correction 0.026035 Eh
Thermal correction to Energy 0.035420 Eh
Thermal correction to Enthalpy 0.036364 Eh
Thermal correction to Gibbs Free Energy -0.010853 Eh
Sum of electronic and zero-point Energies -700.528647 Eh
Sum of electronic and thermal Energies -700.519262 Eh
Sum of electronic and thermal Enthalpies -700.518318 Eh
Sum of electronic and thermal Free Energies -700.565535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4463 0.3311 0.0017 0.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3140 -50.9311 -47.7280 0.3974 0.0010 0.0024

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