GENERAL INFO

Title: 000042532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 1 F 1 N 4
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: -1632.35173884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7858 1.4270 -3.4144 6.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3228 -169.8810 -177.1479 3.9465 -4.9206 8.0412

JOB |

Energies

Energy Value Units
SCF Done: -1632.35174568 Eh
Zero-point correction 0.457902 Eh
Thermal correction to Energy 0.486622 Eh
Thermal correction to Enthalpy 0.487566 Eh
Thermal correction to Gibbs Free Energy 0.393972 Eh
Sum of electronic and zero-point Energies -1631.893844 Eh
Sum of electronic and thermal Energies -1631.865124 Eh
Sum of electronic and thermal Enthalpies -1631.864180 Eh
Sum of electronic and thermal Free Energies -1631.957774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7196 1.9923 -3.2388 6.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7949 -169.3916 -178.0696 2.5522 -5.8925 7.9209

Report data Creative Commons License
This HTML file Creative Commons License