GENERAL INFO

Title: 000003404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 F 3 N 2 O 2
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: -1142.24631911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9788 1.0393 -0.3124 6.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8322 -113.4846 -132.5385 6.3069 -5.8476 9.0937

JOB |

Energies

Energy Value Units
SCF Done: -1142.24632773 Eh
Zero-point correction 0.341922 Eh
Thermal correction to Energy 0.366484 Eh
Thermal correction to Enthalpy 0.367428 Eh
Thermal correction to Gibbs Free Energy 0.281634 Eh
Sum of electronic and zero-point Energies -1141.904406 Eh
Sum of electronic and thermal Energies -1141.879844 Eh
Sum of electronic and thermal Enthalpies -1141.878900 Eh
Sum of electronic and thermal Free Energies -1141.964693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9658 1.0984 -0.3558 6.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2519 -112.9157 -132.8856 5.8934 -5.9481 8.5885

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