GENERAL INFO

Title: 000094965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 2 O 4
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: -1684.38415360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3104 1.6741 -1.3333 2.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4277 -100.7893 -124.8398 3.0342 -17.8966 5.7218

JOB |

Energies

Energy Value Units
SCF Done: -1684.38411932 Eh
Zero-point correction 0.219156 Eh
Thermal correction to Energy 0.237281 Eh
Thermal correction to Enthalpy 0.238225 Eh
Thermal correction to Gibbs Free Energy 0.168925 Eh
Sum of electronic and zero-point Energies -1684.164964 Eh
Sum of electronic and thermal Energies -1684.146838 Eh
Sum of electronic and thermal Enthalpies -1684.145894 Eh
Sum of electronic and thermal Free Energies -1684.215194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3597 -1.6543 1.3456 2.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1980 -99.6211 -120.8237 2.9643 18.6916 -1.0954

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