GENERAL INFO

Title: 000113333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1381.62958241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9488 0.2114 1.3823 2.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9518 -84.4967 -94.3153 11.9200 7.2170 4.6844

JOB |

Energies

Energy Value Units
SCF Done: -1381.62955099 Eh
Zero-point correction 0.172464 Eh
Thermal correction to Energy 0.185482 Eh
Thermal correction to Enthalpy 0.186426 Eh
Thermal correction to Gibbs Free Energy 0.130787 Eh
Sum of electronic and zero-point Energies -1381.457087 Eh
Sum of electronic and thermal Energies -1381.444069 Eh
Sum of electronic and thermal Enthalpies -1381.443125 Eh
Sum of electronic and thermal Free Energies -1381.498764 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0474 -0.0204 -1.2493 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8043 -85.3407 -91.4929 -11.0179 -7.3965 6.1941

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