GENERAL INFO

Title: 000107061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -1960.18840877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1934 -1.4446 2.7050 3.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2741 -119.0098 -123.2266 -11.3717 7.7979 -2.2021

JOB |

Energies

Energy Value Units
SCF Done: -1960.18842720 Eh
Zero-point correction 0.282574 Eh
Thermal correction to Energy 0.302109 Eh
Thermal correction to Enthalpy 0.303053 Eh
Thermal correction to Gibbs Free Energy 0.232267 Eh
Sum of electronic and zero-point Energies -1959.905853 Eh
Sum of electronic and thermal Energies -1959.886318 Eh
Sum of electronic and thermal Enthalpies -1959.885374 Eh
Sum of electronic and thermal Free Energies -1959.956160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2544 -1.3273 -2.7153 3.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5413 -117.7071 -122.6997 11.0550 7.1844 3.0841

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