GENERAL INFO

Title: 000038514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 3 N 1 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: -894.174342244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2372 -2.2770 -2.3289 4.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6327 -92.9149 -102.5470 -3.6937 15.3121 -4.3416

JOB |

Energies

Energy Value Units
SCF Done: -894.174254165 Eh
Zero-point correction 0.238473 Eh
Thermal correction to Energy 0.255938 Eh
Thermal correction to Enthalpy 0.256883 Eh
Thermal correction to Gibbs Free Energy 0.190069 Eh
Sum of electronic and zero-point Energies -893.935781 Eh
Sum of electronic and thermal Energies -893.918316 Eh
Sum of electronic and thermal Enthalpies -893.917372 Eh
Sum of electronic and thermal Free Energies -893.984185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5428 -1.5353 -2.4862 4.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7466 -90.9139 -102.9686 -2.2756 13.7017 -6.5216

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