GENERAL INFO

Title: 000052715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 F 3 N 1 O 3
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: -1813.01951634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 -1.1809 -3.3242 3.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7914 -167.7835 -172.3921 1.1643 10.7952 0.5485

JOB |

Energies

Energy Value Units
SCF Done: -1813.01940518 Eh
Zero-point correction 0.371828 Eh
Thermal correction to Energy 0.399279 Eh
Thermal correction to Enthalpy 0.400224 Eh
Thermal correction to Gibbs Free Energy 0.305852 Eh
Sum of electronic and zero-point Energies -1812.647577 Eh
Sum of electronic and thermal Energies -1812.620126 Eh
Sum of electronic and thermal Enthalpies -1812.619182 Eh
Sum of electronic and thermal Free Energies -1812.713553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 -1.6661 -3.1115 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.9832 -167.8081 -172.3702 0.8684 10.7791 -0.0415

Report data Creative Commons License
This HTML file Creative Commons License