GENERAL INFO

Title: 000034598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 F 3 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: -1279.23019710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2569 2.0533 1.9087 6.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4786 -149.5615 -160.0643 -3.7825 -4.7109 -0.4524

JOB |

Energies

Energy Value Units
SCF Done: -1279.23020240 Eh
Zero-point correction 0.457784 Eh
Thermal correction to Energy 0.483260 Eh
Thermal correction to Enthalpy 0.484204 Eh
Thermal correction to Gibbs Free Energy 0.400084 Eh
Sum of electronic and zero-point Energies -1278.772418 Eh
Sum of electronic and thermal Energies -1278.746942 Eh
Sum of electronic and thermal Enthalpies -1278.745998 Eh
Sum of electronic and thermal Free Energies -1278.830118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2378 2.0811 -1.9405 6.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3020 -149.7179 -159.9290 4.2857 -4.6663 0.3476

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