GENERAL INFO

Title: 000289549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2O5
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: -1759.46304659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9547 -0.5315 3.3244 3.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4438 -109.2909 -133.1308 -5.4365 8.4618 2.6338

JOB |

Energies

Energy Value Units
SCF Done: -1759.46300612 Eh
Zero-point correction 0.218683 Eh
Thermal correction to Energy 0.239418 Eh
Thermal correction to Enthalpy 0.240362 Eh
Thermal correction to Gibbs Free Energy 0.167186 Eh
Sum of electronic and zero-point Energies -1759.244324 Eh
Sum of electronic and thermal Energies -1759.223588 Eh
Sum of electronic and thermal Enthalpies -1759.222644 Eh
Sum of electronic and thermal Free Energies -1759.295820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5202 -0.1251 -3.1487 3.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2768 -111.2219 -129.6186 4.2621 -12.1217 -2.4212

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