GENERAL INFO

Title: 000071240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 4 N 2 O 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: -1435.08783528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 3.2370 -1.0154 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9868 -189.4717 -160.5892 -4.4918 7.0690 -2.2295

JOB |

Energies

Energy Value Units
SCF Done: -1435.08788514 Eh
Zero-point correction 0.419210 Eh
Thermal correction to Energy 0.444844 Eh
Thermal correction to Enthalpy 0.445788 Eh
Thermal correction to Gibbs Free Energy 0.361097 Eh
Sum of electronic and zero-point Energies -1434.668675 Eh
Sum of electronic and thermal Energies -1434.643042 Eh
Sum of electronic and thermal Enthalpies -1434.642097 Eh
Sum of electronic and thermal Free Energies -1434.726788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 -3.3005 -0.9373 3.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1441 -189.7591 -160.7315 -5.3854 -6.9952 2.4824

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