GENERAL INFO

Title: 000156419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 3 N 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: -1204.34433149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2910 -4.7577 0.3530 5.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7028 -140.4258 -156.7891 -19.0185 -5.8800 2.5574

JOB |

Energies

Energy Value Units
SCF Done: -1204.34422147 Eh
Zero-point correction 0.383305 Eh
Thermal correction to Energy 0.406311 Eh
Thermal correction to Enthalpy 0.407255 Eh
Thermal correction to Gibbs Free Energy 0.326914 Eh
Sum of electronic and zero-point Energies -1203.960917 Eh
Sum of electronic and thermal Energies -1203.937911 Eh
Sum of electronic and thermal Enthalpies -1203.936967 Eh
Sum of electronic and thermal Free Energies -1204.017308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3962 -4.6514 -0.7977 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3919 -139.1278 -157.3059 18.4192 -4.2636 0.2622

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