GENERAL INFO

Title: 000053788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 F 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1162.80484749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6588 -0.4948 2.5855 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2229 -159.5871 -152.5688 -16.7054 6.1475 -1.5004

JOB |

Energies

Energy Value Units
SCF Done: -1162.80479589 Eh
Zero-point correction 0.452330 Eh
Thermal correction to Energy 0.477771 Eh
Thermal correction to Enthalpy 0.478715 Eh
Thermal correction to Gibbs Free Energy 0.394003 Eh
Sum of electronic and zero-point Energies -1162.352466 Eh
Sum of electronic and thermal Energies -1162.327025 Eh
Sum of electronic and thermal Enthalpies -1162.326081 Eh
Sum of electronic and thermal Free Energies -1162.410793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7575 -0.2795 2.5901 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5671 -170.2064 -152.3177 -13.2899 6.4657 0.2097

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