GENERAL INFO

Title: 000052805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 F 3 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.053961606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4579 0.2874 1.7620 14.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3067 -88.4599 -93.3112 15.7655 4.0780 -0.3416

JOB |

Energies

Energy Value Units
SCF Done: -915.053998518 Eh
Zero-point correction 0.314384 Eh
Thermal correction to Energy 0.333644 Eh
Thermal correction to Enthalpy 0.334588 Eh
Thermal correction to Gibbs Free Energy 0.266191 Eh
Sum of electronic and zero-point Energies -914.739614 Eh
Sum of electronic and thermal Energies -914.720355 Eh
Sum of electronic and thermal Enthalpies -914.719411 Eh
Sum of electronic and thermal Free Energies -914.787808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5708 -1.6450 2.9364 13.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1482 -82.3107 -94.5446 16.6040 3.8597 -0.3055

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