GENERAL INFO

Title: 000217994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17F3N2O
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: -988.645312498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3837 4.3849 -0.8668 6.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6772 -109.9434 -116.2967 -5.3115 -4.6945 -2.0097

JOB |

Energies

Energy Value Units
SCF Done: -988.645316393 Eh
Zero-point correction 0.285834 Eh
Thermal correction to Energy 0.304280 Eh
Thermal correction to Enthalpy 0.305225 Eh
Thermal correction to Gibbs Free Energy 0.236526 Eh
Sum of electronic and zero-point Energies -988.359482 Eh
Sum of electronic and thermal Energies -988.341036 Eh
Sum of electronic and thermal Enthalpies -988.340092 Eh
Sum of electronic and thermal Free Energies -988.408791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3483 4.4621 -0.6156 6.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8398 -108.2943 -116.5607 3.8187 -5.0067 0.2083

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