GENERAL INFO

Title: 000180842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 F 6 N 2 O 4 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: -2480.57023953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7231 -5.8575 -0.2447 10.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3088 -194.0129 -193.2603 26.8170 27.1884 -1.5793

JOB |

Energies

Energy Value Units
SCF Done: -2480.57023437 Eh
Zero-point correction 0.233000 Eh
Thermal correction to Energy 0.262112 Eh
Thermal correction to Enthalpy 0.263056 Eh
Thermal correction to Gibbs Free Energy 0.166740 Eh
Sum of electronic and zero-point Energies -2480.337234 Eh
Sum of electronic and thermal Energies -2480.308122 Eh
Sum of electronic and thermal Enthalpies -2480.307178 Eh
Sum of electronic and thermal Free Energies -2480.403495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7395 2.5307 5.2609 10.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6884 -192.9593 -193.8788 37.2254 17.8665 -1.6743

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