GENERAL INFO

Title: 000108413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 3 O 2
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: -1919.71467779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8186 1.5619 -1.7563 3.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8139 -109.1053 -112.9440 3.9048 1.8301 2.6968

JOB |

Energies

Energy Value Units
SCF Done: -1919.71470038 Eh
Zero-point correction 0.231319 Eh
Thermal correction to Energy 0.249609 Eh
Thermal correction to Enthalpy 0.250553 Eh
Thermal correction to Gibbs Free Energy 0.182999 Eh
Sum of electronic and zero-point Energies -1919.483381 Eh
Sum of electronic and thermal Energies -1919.465092 Eh
Sum of electronic and thermal Enthalpies -1919.464147 Eh
Sum of electronic and thermal Free Energies -1919.531702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7824 0.5836 -2.3203 3.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9988 -107.1891 -114.3789 3.5543 1.5416 0.4697

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