GENERAL INFO

Title: 000244464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19Cl3O2
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: -1960.16315460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7769 -2.7127 1.0884 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7437 -113.1660 -123.7224 -5.0528 1.8121 -0.3016

JOB |

Energies

Energy Value Units
SCF Done: -1960.16313581 Eh
Zero-point correction 0.282180 Eh
Thermal correction to Energy 0.302610 Eh
Thermal correction to Enthalpy 0.303554 Eh
Thermal correction to Gibbs Free Energy 0.227795 Eh
Sum of electronic and zero-point Energies -1959.880955 Eh
Sum of electronic and thermal Energies -1959.860526 Eh
Sum of electronic and thermal Enthalpies -1959.859582 Eh
Sum of electronic and thermal Free Energies -1959.935340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9005 2.7593 -0.6872 3.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5973 -111.1761 -123.6700 2.9378 -0.9053 1.3220

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