GENERAL INFO

Title: 000177103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 O 3
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: -1531.91043658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 2.0314 -2.1719 3.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5184 -92.7919 -107.6477 3.8663 7.4787 1.3960

JOB |

Energies

Energy Value Units
SCF Done: -1531.91042127 Eh
Zero-point correction 0.178412 Eh
Thermal correction to Energy 0.194339 Eh
Thermal correction to Enthalpy 0.195283 Eh
Thermal correction to Gibbs Free Energy 0.132730 Eh
Sum of electronic and zero-point Energies -1531.732009 Eh
Sum of electronic and thermal Energies -1531.716083 Eh
Sum of electronic and thermal Enthalpies -1531.715138 Eh
Sum of electronic and thermal Free Energies -1531.777691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4612 1.6949 -2.4578 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1546 -92.1756 -107.8305 4.2706 7.4629 -0.8136

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