GENERAL INFO

Title: 000070185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 21 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: -2715.54859881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -0.0006 -0.0285 0.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7412 -210.7672 -199.3617 -0.0259 -0.0031 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -2715.54863697 Eh
Zero-point correction 0.136246 Eh
Thermal correction to Energy 0.170696 Eh
Thermal correction to Enthalpy 0.171640 Eh
Thermal correction to Gibbs Free Energy 0.064650 Eh
Sum of electronic and zero-point Energies -2715.412391 Eh
Sum of electronic and thermal Energies -2715.377941 Eh
Sum of electronic and thermal Enthalpies -2715.376997 Eh
Sum of electronic and thermal Free Energies -2715.483987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0101 0.0280 0.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7615 -210.7472 -199.3622 -0.0294 -0.0111 0.0417

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