GENERAL INFO

Title: 000116835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 F 3 N 4 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: -1902.52571088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3518 -0.8723 -0.3545 5.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4691 -173.6940 -185.6736 -24.9782 -4.3918 2.2791

JOB |

Energies

Energy Value Units
SCF Done: -1902.52582090 Eh
Zero-point correction 0.393475 Eh
Thermal correction to Energy 0.424156 Eh
Thermal correction to Enthalpy 0.425100 Eh
Thermal correction to Gibbs Free Energy 0.328215 Eh
Sum of electronic and zero-point Energies -1902.132346 Eh
Sum of electronic and thermal Energies -1902.101665 Eh
Sum of electronic and thermal Enthalpies -1902.100721 Eh
Sum of electronic and thermal Free Energies -1902.197606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4001 0.6167 -0.0329 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9214 -170.3560 -186.1212 24.8666 -1.7167 -0.5035

Report data Creative Commons License
This HTML file Creative Commons License