GENERAL INFO

Title: 000196910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27F3N2O
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: -1261.05153343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5519 -0.9054 -2.9923 6.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0114 -150.2318 -158.9608 -7.1131 5.2392 2.4015

JOB |

Energies

Energy Value Units
SCF Done: -1261.05145269 Eh
Zero-point correction 0.439758 Eh
Thermal correction to Energy 0.464582 Eh
Thermal correction to Enthalpy 0.465526 Eh
Thermal correction to Gibbs Free Energy 0.382510 Eh
Sum of electronic and zero-point Energies -1260.611694 Eh
Sum of electronic and thermal Energies -1260.586871 Eh
Sum of electronic and thermal Enthalpies -1260.585927 Eh
Sum of electronic and thermal Free Energies -1260.668943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7167 0.2408 -2.8032 6.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6551 -148.7502 -158.9651 -3.5048 5.4268 2.6207

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