GENERAL INFO

Title: 000033040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 3 O 4
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: -2301.91815757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9879 -0.0242 -1.3885 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9993 -150.0619 -164.5189 3.4766 -4.3191 -5.9019

JOB |

Energies

Energy Value Units
SCF Done: -2301.91813477 Eh
Zero-point correction 0.342190 Eh
Thermal correction to Energy 0.368129 Eh
Thermal correction to Enthalpy 0.369073 Eh
Thermal correction to Gibbs Free Energy 0.280825 Eh
Sum of electronic and zero-point Energies -2301.575945 Eh
Sum of electronic and thermal Energies -2301.550006 Eh
Sum of electronic and thermal Enthalpies -2301.549061 Eh
Sum of electronic and thermal Free Energies -2301.637310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8975 -1.3341 -0.9290 4.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6064 -153.5901 -159.2921 2.5915 -3.7522 -10.3016

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