GENERAL INFO

Title: 000246052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O3
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: -1571.15379330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7274 3.0773 -2.9609 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8466 -101.5402 -109.5001 -16.0719 -6.2687 -0.2343

JOB |

Energies

Energy Value Units
SCF Done: -1571.15378352 Eh
Zero-point correction 0.208057 Eh
Thermal correction to Energy 0.224749 Eh
Thermal correction to Enthalpy 0.225694 Eh
Thermal correction to Gibbs Free Energy 0.159392 Eh
Sum of electronic and zero-point Energies -1570.945726 Eh
Sum of electronic and thermal Energies -1570.929034 Eh
Sum of electronic and thermal Enthalpies -1570.928090 Eh
Sum of electronic and thermal Free Energies -1570.994392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6712 0.4516 -4.5353 4.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5197 -94.4722 -109.3366 -9.3559 6.9263 -1.9716

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