GENERAL INFO

Title: 000179315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Cl 1 F 9 N 2 O 1 S 1
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: -2707.39327543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5557 0.1318 3.6780 6.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1453 -220.7587 -208.5463 3.3225 1.7856 2.4085

JOB |

Energies

Energy Value Units
SCF Done: -2707.39320020 Eh
Zero-point correction 0.265550 Eh
Thermal correction to Energy 0.296879 Eh
Thermal correction to Enthalpy 0.297824 Eh
Thermal correction to Gibbs Free Energy 0.193408 Eh
Sum of electronic and zero-point Energies -2707.127651 Eh
Sum of electronic and thermal Energies -2707.096321 Eh
Sum of electronic and thermal Enthalpies -2707.095377 Eh
Sum of electronic and thermal Free Energies -2707.199792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9157 -0.1282 -3.0662 6.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6808 -217.5449 -212.5267 2.8585 1.4573 -5.1267

Report data Creative Commons License
This HTML file Creative Commons License