GENERAL INFO

Title: 000071036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46565
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: -1684.34453147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6308 7.3767 -1.4483 7.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8906 -122.5975 -119.5298 6.3570 4.6238 3.3301

JOB |

Energies

Energy Value Units
SCF Done: -1684.34456424 Eh
Zero-point correction 0.216311 Eh
Thermal correction to Energy 0.235297 Eh
Thermal correction to Enthalpy 0.236242 Eh
Thermal correction to Gibbs Free Energy 0.165469 Eh
Sum of electronic and zero-point Energies -1684.128253 Eh
Sum of electronic and thermal Energies -1684.109267 Eh
Sum of electronic and thermal Enthalpies -1684.108323 Eh
Sum of electronic and thermal Free Energies -1684.179095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8169 -7.4493 0.6179 7.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1188 -116.3136 -119.1719 -6.5253 -5.1349 2.0498

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