GENERAL INFO

Title: 000264599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O
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: -1420.84253071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5403 3.3093 -0.6612 3.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5403 -95.1383 -97.1529 -0.8737 -1.0689 -2.5506

JOB |

Energies

Energy Value Units
SCF Done: -1420.84251670 Eh
Zero-point correction 0.198104 Eh
Thermal correction to Energy 0.213271 Eh
Thermal correction to Enthalpy 0.214215 Eh
Thermal correction to Gibbs Free Energy 0.154237 Eh
Sum of electronic and zero-point Energies -1420.644413 Eh
Sum of electronic and thermal Energies -1420.629246 Eh
Sum of electronic and thermal Enthalpies -1420.628301 Eh
Sum of electronic and thermal Free Energies -1420.688280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6223 -3.2882 0.5634 3.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7495 -92.2311 -98.3980 -2.0116 1.4321 1.4614

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