GENERAL INFO

Title: 000227865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl3O2
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: -1994.65628675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4899 -0.6012 0.0000 3.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9439 -123.9581 -122.4719 3.4567 -0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1994.65627904 Eh
Zero-point correction 0.222146 Eh
Thermal correction to Energy 0.239457 Eh
Thermal correction to Enthalpy 0.240401 Eh
Thermal correction to Gibbs Free Energy 0.174828 Eh
Sum of electronic and zero-point Energies -1994.434133 Eh
Sum of electronic and thermal Energies -1994.416822 Eh
Sum of electronic and thermal Enthalpies -1994.415878 Eh
Sum of electronic and thermal Free Energies -1994.481451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4671 -0.7200 0.0000 3.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5570 -124.0146 -122.4715 -3.7066 -0.0014 0.0007

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