GENERAL INFO

Title: 000126637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1920.95194172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2498 0.1619 2.5480 2.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0582 -108.3197 -115.5254 -5.0335 2.7707 4.6384

JOB |

Energies

Energy Value Units
SCF Done: -1920.95197946 Eh
Zero-point correction 0.255250 Eh
Thermal correction to Energy 0.273963 Eh
Thermal correction to Enthalpy 0.274907 Eh
Thermal correction to Gibbs Free Energy 0.206096 Eh
Sum of electronic and zero-point Energies -1920.696729 Eh
Sum of electronic and thermal Energies -1920.678016 Eh
Sum of electronic and thermal Enthalpies -1920.677072 Eh
Sum of electronic and thermal Free Energies -1920.745884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3357 1.3723 2.4661 2.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1741 -116.0617 -114.5262 6.2786 -6.2620 2.9076

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