GENERAL INFO

Title: 000097937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 O 1
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: -1422.06118885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2510 2.3440 1.6517 3.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7072 -108.7048 -91.1229 -10.9567 0.4879 -2.6304

JOB |

Energies

Energy Value Units
SCF Done: -1422.06118461 Eh
Zero-point correction 0.223017 Eh
Thermal correction to Energy 0.238194 Eh
Thermal correction to Enthalpy 0.239138 Eh
Thermal correction to Gibbs Free Energy 0.177458 Eh
Sum of electronic and zero-point Energies -1421.838168 Eh
Sum of electronic and thermal Energies -1421.822990 Eh
Sum of electronic and thermal Enthalpies -1421.822046 Eh
Sum of electronic and thermal Free Energies -1421.883727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0333 -2.4057 1.8362 3.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4028 -103.8187 -91.6787 -11.4756 2.0364 4.0743

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