GENERAL INFO

Title: 000184260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 3 N 3 O 3
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: -1229.89678991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4535 5.5602 0.5269 6.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4839 -124.8434 -134.1364 -17.2402 -0.8739 -3.9279

JOB |

Energies

Energy Value Units
SCF Done: -1229.89676490 Eh
Zero-point correction 0.267866 Eh
Thermal correction to Energy 0.289075 Eh
Thermal correction to Enthalpy 0.290019 Eh
Thermal correction to Gibbs Free Energy 0.213701 Eh
Sum of electronic and zero-point Energies -1229.628899 Eh
Sum of electronic and thermal Energies -1229.607690 Eh
Sum of electronic and thermal Enthalpies -1229.606746 Eh
Sum of electronic and thermal Free Energies -1229.683064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6726 5.3604 -0.9475 6.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8278 -122.5202 -134.6516 18.0211 -3.5980 2.3063

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