GENERAL INFO

Title: 000211597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14F3NO2
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: -1007.24932062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9180 0.0499 -1.3860 6.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0796 -110.1034 -107.7534 -10.2469 1.5563 6.7738

JOB |

Energies

Energy Value Units
SCF Done: -1007.24934761 Eh
Zero-point correction 0.246740 Eh
Thermal correction to Energy 0.266087 Eh
Thermal correction to Enthalpy 0.267031 Eh
Thermal correction to Gibbs Free Energy 0.195173 Eh
Sum of electronic and zero-point Energies -1007.002608 Eh
Sum of electronic and thermal Energies -1006.983260 Eh
Sum of electronic and thermal Enthalpies -1006.982316 Eh
Sum of electronic and thermal Free Energies -1007.054175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7941 1.1567 -1.4259 6.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9790 -104.6488 -114.1085 -9.7899 -6.9380 -3.4752

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