GENERAL INFO

Title: 000176766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 3 N 3 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: -1154.69580716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3253 -2.9605 -2.8864 4.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0127 -134.9408 -125.7126 6.6264 9.4721 3.6197

JOB |

Energies

Energy Value Units
SCF Done: -1154.69587090 Eh
Zero-point correction 0.261714 Eh
Thermal correction to Energy 0.282776 Eh
Thermal correction to Enthalpy 0.283720 Eh
Thermal correction to Gibbs Free Energy 0.210164 Eh
Sum of electronic and zero-point Energies -1154.434157 Eh
Sum of electronic and thermal Energies -1154.413095 Eh
Sum of electronic and thermal Enthalpies -1154.412151 Eh
Sum of electronic and thermal Free Energies -1154.485707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3400 -3.4831 2.2261 4.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9956 -133.0245 -127.7351 -8.2244 7.6010 -5.0444

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