GENERAL INFO

Title: 000067646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 F 33 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: -3917.37293602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4455 -0.1555 -0.3821 0.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3433 -278.5711 -279.4518 0.0369 0.5185 -1.5104

JOB |

Energies

Energy Value Units
SCF Done: -3917.37286041 Eh
Zero-point correction 0.175252 Eh
Thermal correction to Energy 0.223696 Eh
Thermal correction to Enthalpy 0.224640 Eh
Thermal correction to Gibbs Free Energy 0.090131 Eh
Sum of electronic and zero-point Energies -3917.197608 Eh
Sum of electronic and thermal Energies -3917.149164 Eh
Sum of electronic and thermal Enthalpies -3917.148220 Eh
Sum of electronic and thermal Free Energies -3917.282730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4848 0.0501 -0.3631 0.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3294 -278.6368 -279.4035 -0.0815 -0.0984 1.6048

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