GENERAL INFO

Title: 000183596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 F 1 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: -1440.21291536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9171 -1.4320 -0.5402 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2162 -135.8038 -136.6236 9.3752 2.2237 7.3932

JOB |

Energies

Energy Value Units
SCF Done: -1440.21287395 Eh
Zero-point correction 0.336011 Eh
Thermal correction to Energy 0.357197 Eh
Thermal correction to Enthalpy 0.358141 Eh
Thermal correction to Gibbs Free Energy 0.285188 Eh
Sum of electronic and zero-point Energies -1439.876863 Eh
Sum of electronic and thermal Energies -1439.855677 Eh
Sum of electronic and thermal Enthalpies -1439.854733 Eh
Sum of electronic and thermal Free Energies -1439.927686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0081 1.2256 0.3507 4.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5209 -131.2242 -139.6507 -9.4719 0.6205 6.2237

Report data Creative Commons License
This HTML file Creative Commons License