GENERAL INFO

Title: 000052712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 F 3 N 1 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: -1507.16640653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9757 1.2808 1.2703 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1754 -128.0630 -134.3210 -20.0084 7.5505 -3.3891

JOB |

Energies

Energy Value Units
SCF Done: -1507.16637972 Eh
Zero-point correction 0.290222 Eh
Thermal correction to Energy 0.312392 Eh
Thermal correction to Enthalpy 0.313336 Eh
Thermal correction to Gibbs Free Energy 0.231246 Eh
Sum of electronic and zero-point Energies -1506.876158 Eh
Sum of electronic and thermal Energies -1506.853988 Eh
Sum of electronic and thermal Enthalpies -1506.853044 Eh
Sum of electronic and thermal Free Energies -1506.935134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8919 0.6217 -1.8329 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6271 -125.8287 -135.7709 20.8783 -2.3601 0.8702

Report data Creative Commons License
This HTML file Creative Commons License