GENERAL INFO

Title: 000094993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1765.09657355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2372 -0.0212 -1.4418 3.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4433 -93.0790 -84.3435 6.9873 5.7609 9.3966

JOB |

Energies

Energy Value Units
SCF Done: -1765.09652175 Eh
Zero-point correction 0.166842 Eh
Thermal correction to Energy 0.180551 Eh
Thermal correction to Enthalpy 0.181496 Eh
Thermal correction to Gibbs Free Energy 0.119570 Eh
Sum of electronic and zero-point Energies -1764.929679 Eh
Sum of electronic and thermal Energies -1764.915970 Eh
Sum of electronic and thermal Enthalpies -1764.915026 Eh
Sum of electronic and thermal Free Energies -1764.976952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1595 -0.2385 1.5870 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4479 -95.8485 -81.3200 -5.6874 -6.3921 7.9640

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