GENERAL INFO

Title: 000180796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 1 F 6 N 2 O 2 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: -2330.44449859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5581 3.5134 2.1500 7.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1339 -177.9622 -176.8814 -48.1616 -16.0424 -1.1100

JOB |

Energies

Energy Value Units
SCF Done: -2330.44449783 Eh
Zero-point correction 0.227343 Eh
Thermal correction to Energy 0.253893 Eh
Thermal correction to Enthalpy 0.254837 Eh
Thermal correction to Gibbs Free Energy 0.164591 Eh
Sum of electronic and zero-point Energies -2330.217155 Eh
Sum of electronic and thermal Energies -2330.190605 Eh
Sum of electronic and thermal Enthalpies -2330.189661 Eh
Sum of electronic and thermal Free Energies -2330.279907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3926 4.0682 1.6000 7.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2364 -174.2498 -179.5482 41.5061 32.7921 -0.8415

Report data Creative Commons License
This HTML file Creative Commons License