GENERAL INFO

Title: 000139545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -932.229709664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5138 1.1044 0.2463 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9128 -102.8296 -107.4228 -16.8205 -2.9778 1.5778

JOB |

Energies

Energy Value Units
SCF Done: -932.229668118 Eh
Zero-point correction 0.247651 Eh
Thermal correction to Energy 0.263436 Eh
Thermal correction to Enthalpy 0.264380 Eh
Thermal correction to Gibbs Free Energy 0.200583 Eh
Sum of electronic and zero-point Energies -931.982017 Eh
Sum of electronic and thermal Energies -931.966233 Eh
Sum of electronic and thermal Enthalpies -931.965288 Eh
Sum of electronic and thermal Free Energies -932.029085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4920 -1.1765 -0.2234 3.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3032 -102.2106 -107.6784 16.6047 0.7275 1.5026

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