GENERAL INFO

Title: 000295473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15F3N2O
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: -949.466965193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3155 0.3138 -0.3948 1.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6054 -110.5112 -108.9752 13.1906 -4.2976 -2.6720

JOB |

Energies

Energy Value Units
SCF Done: -949.466973651 Eh
Zero-point correction 0.256144 Eh
Thermal correction to Energy 0.274470 Eh
Thermal correction to Enthalpy 0.275414 Eh
Thermal correction to Gibbs Free Energy 0.207648 Eh
Sum of electronic and zero-point Energies -949.210830 Eh
Sum of electronic and thermal Energies -949.192504 Eh
Sum of electronic and thermal Enthalpies -949.191559 Eh
Sum of electronic and thermal Free Energies -949.259326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3089 -0.3526 -0.3836 1.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3668 -109.9075 -109.1973 13.5197 3.6626 2.7870

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