GENERAL INFO

Title: 000247189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15Cl3OS
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: -2166.43753898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5240 -1.5468 -0.3987 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1176 -107.7452 -107.9706 -0.4500 -2.8010 1.3387

JOB |

Energies

Energy Value Units
SCF Done: -2166.43748895 Eh
Zero-point correction 0.217234 Eh
Thermal correction to Energy 0.235148 Eh
Thermal correction to Enthalpy 0.236092 Eh
Thermal correction to Gibbs Free Energy 0.167681 Eh
Sum of electronic and zero-point Energies -2166.220255 Eh
Sum of electronic and thermal Energies -2166.202341 Eh
Sum of electronic and thermal Enthalpies -2166.201397 Eh
Sum of electronic and thermal Free Energies -2166.269808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5253 -0.5447 -1.4964 4.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6484 -106.5362 -108.5209 0.2873 -1.1011 1.4402

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