GENERAL INFO

Title: 000038070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 F 3 N 2 O 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: -1105.22942185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5242 -3.8842 1.7399 6.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9157 -125.4350 -132.4434 -16.4102 0.1714 -0.1447

JOB |

Energies

Energy Value Units
SCF Done: -1105.22948013 Eh
Zero-point correction 0.348006 Eh
Thermal correction to Energy 0.369726 Eh
Thermal correction to Enthalpy 0.370670 Eh
Thermal correction to Gibbs Free Energy 0.293891 Eh
Sum of electronic and zero-point Energies -1104.881474 Eh
Sum of electronic and thermal Energies -1104.859754 Eh
Sum of electronic and thermal Enthalpies -1104.858810 Eh
Sum of electronic and thermal Free Energies -1104.935589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4947 3.7982 2.0040 6.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4938 -125.7614 -132.5263 -16.0417 -1.2705 0.4710

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