GENERAL INFO

Title: 000097935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1382.80226762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9375 -1.6370 1.9625 3.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2157 -98.0343 -86.2542 10.1578 -5.2313 5.7485

JOB |

Energies

Energy Value Units
SCF Done: -1382.80229903 Eh
Zero-point correction 0.194940 Eh
Thermal correction to Energy 0.208828 Eh
Thermal correction to Enthalpy 0.209773 Eh
Thermal correction to Gibbs Free Energy 0.151570 Eh
Sum of electronic and zero-point Energies -1382.607359 Eh
Sum of electronic and thermal Energies -1382.593471 Eh
Sum of electronic and thermal Enthalpies -1382.592526 Eh
Sum of electronic and thermal Free Energies -1382.650729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7277 2.0811 1.7226 3.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4038 -96.4883 -84.3675 11.1948 3.4708 -2.4239

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