GENERAL INFO

Title: 000086309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 Cl 1 F 2 N 3 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: -2012.26232297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0887 -1.2063 -6.8149 7.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1863 -214.5878 -203.7420 -32.0127 -36.6527 -5.6277

JOB |

Energies

Energy Value Units
SCF Done: -2012.26223764 Eh
Zero-point correction 0.396895 Eh
Thermal correction to Energy 0.427189 Eh
Thermal correction to Enthalpy 0.428133 Eh
Thermal correction to Gibbs Free Energy 0.329114 Eh
Sum of electronic and zero-point Energies -2011.865342 Eh
Sum of electronic and thermal Energies -2011.835048 Eh
Sum of electronic and thermal Enthalpies -2011.834104 Eh
Sum of electronic and thermal Free Energies -2011.933124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 2.6918 6.3864 7.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1851 -211.9487 -203.4690 43.5210 29.2758 -2.8056

Report data Creative Commons License
This HTML file Creative Commons License