GENERAL INFO

Title: 000053790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1161.61209833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 0.6847 2.5290 2.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7575 -167.9052 -150.2470 14.8727 4.8618 1.6694

JOB |

Energies

Energy Value Units
SCF Done: -1161.61197566 Eh
Zero-point correction 0.432837 Eh
Thermal correction to Energy 0.455493 Eh
Thermal correction to Enthalpy 0.456438 Eh
Thermal correction to Gibbs Free Energy 0.378350 Eh
Sum of electronic and zero-point Energies -1161.179139 Eh
Sum of electronic and thermal Energies -1161.156482 Eh
Sum of electronic and thermal Enthalpies -1161.155538 Eh
Sum of electronic and thermal Free Energies -1161.233626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 -0.5770 2.5235 2.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7072 -172.7387 -150.3690 9.8328 -5.2492 -0.6778

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