GENERAL INFO

Title: 000226389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19Cl3O5
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: -2375.88989576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2614 1.4474 1.7350 5.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7978 -168.3783 -162.8888 7.6553 -3.0391 -0.8799

JOB |

Energies

Energy Value Units
SCF Done: -2375.88990028 Eh
Zero-point correction 0.322058 Eh
Thermal correction to Energy 0.349182 Eh
Thermal correction to Enthalpy 0.350126 Eh
Thermal correction to Gibbs Free Energy 0.258122 Eh
Sum of electronic and zero-point Energies -2375.567842 Eh
Sum of electronic and thermal Energies -2375.540719 Eh
Sum of electronic and thermal Enthalpies -2375.539774 Eh
Sum of electronic and thermal Free Energies -2375.631778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3528 -1.3076 1.5536 5.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3827 -167.9690 -162.4535 8.1442 1.9887 2.2457

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