GENERAL INFO

Title: 000038081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 3 N 2 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: -1098.33789156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3300 0.8488 -0.0679 6.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8639 -107.0621 -124.3193 -8.3380 -1.8126 3.6385

JOB |

Energies

Energy Value Units
SCF Done: -1098.33786165 Eh
Zero-point correction 0.228054 Eh
Thermal correction to Energy 0.246194 Eh
Thermal correction to Enthalpy 0.247139 Eh
Thermal correction to Gibbs Free Energy 0.180865 Eh
Sum of electronic and zero-point Energies -1098.109808 Eh
Sum of electronic and thermal Energies -1098.091667 Eh
Sum of electronic and thermal Enthalpies -1098.090723 Eh
Sum of electronic and thermal Free Energies -1098.156996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3406 0.7736 -0.0254 6.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4044 -106.0245 -125.0608 -7.6126 0.1469 -0.0407

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