GENERAL INFO

Title: 000289016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl3OS
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: -2468.41984891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0249 4.6014 0.8063 4.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6382 -141.5162 -155.7821 2.0709 -3.9967 5.3563

JOB |

Energies

Energy Value Units
SCF Done: -2468.41982825 Eh
Zero-point correction 0.219015 Eh
Thermal correction to Energy 0.239804 Eh
Thermal correction to Enthalpy 0.240748 Eh
Thermal correction to Gibbs Free Energy 0.163887 Eh
Sum of electronic and zero-point Energies -2468.200813 Eh
Sum of electronic and thermal Energies -2468.180024 Eh
Sum of electronic and thermal Enthalpies -2468.179080 Eh
Sum of electronic and thermal Free Energies -2468.255942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4874 4.2294 2.1789 4.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7101 -142.7937 -149.7800 4.0237 -4.7492 8.4628

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