GENERAL INFO

Title: 000101656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 17 N 1
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: -2016.89243696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1150 0.0185 -0.2409 0.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7442 -140.9356 -140.7191 0.6029 -0.6581 0.2025

JOB |

Energies

Energy Value Units
SCF Done: -2016.89240962 Eh
Zero-point correction 0.088610 Eh
Thermal correction to Energy 0.112482 Eh
Thermal correction to Enthalpy 0.113427 Eh
Thermal correction to Gibbs Free Energy 0.035018 Eh
Sum of electronic and zero-point Energies -2016.803800 Eh
Sum of electronic and thermal Energies -2016.779927 Eh
Sum of electronic and thermal Enthalpies -2016.778983 Eh
Sum of electronic and thermal Free Energies -2016.857392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1065 0.0035 -0.2455 0.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4359 -141.3484 -140.6187 0.4860 -0.5249 0.3269

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