GENERAL INFO

Title: 000211515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21F3N2O
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: -1105.21244464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7109 -1.9151 0.5564 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0785 -137.3559 -123.8473 -12.0030 0.1021 -7.6926

JOB |

Energies

Energy Value Units
SCF Done: -1105.21243572 Eh
Zero-point correction 0.344991 Eh
Thermal correction to Energy 0.367490 Eh
Thermal correction to Enthalpy 0.368435 Eh
Thermal correction to Gibbs Free Energy 0.291049 Eh
Sum of electronic and zero-point Energies -1104.867444 Eh
Sum of electronic and thermal Energies -1104.844945 Eh
Sum of electronic and thermal Enthalpies -1104.844001 Eh
Sum of electronic and thermal Free Energies -1104.921387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7925 1.7121 0.5219 5.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4462 -136.2231 -124.0838 -12.2966 0.8995 8.0280

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