GENERAL INFO

Title: 000129772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 F 1 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: -1576.44429637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9226 -1.0430 -0.6764 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3384 -172.3395 -158.5802 -12.6167 9.1645 -3.8955

JOB |

Energies

Energy Value Units
SCF Done: -1576.44429609 Eh
Zero-point correction 0.372686 Eh
Thermal correction to Energy 0.395696 Eh
Thermal correction to Enthalpy 0.396640 Eh
Thermal correction to Gibbs Free Energy 0.316611 Eh
Sum of electronic and zero-point Energies -1576.071610 Eh
Sum of electronic and thermal Energies -1576.048600 Eh
Sum of electronic and thermal Enthalpies -1576.047656 Eh
Sum of electronic and thermal Free Energies -1576.127685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7897 3.0022 0.6719 3.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3134 -154.4593 -158.4785 -0.2175 -3.5198 -9.5765

Report data Creative Commons License
This HTML file Creative Commons License