GENERAL INFO

Title: 000218313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl3N2O
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: -2030.08236083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7719 -3.5022 0.3354 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8256 -131.9661 -150.5326 -10.8764 -0.6612 8.0231

JOB |

Energies

Energy Value Units
SCF Done: -2030.08230218 Eh
Zero-point correction 0.253551 Eh
Thermal correction to Energy 0.272900 Eh
Thermal correction to Enthalpy 0.273845 Eh
Thermal correction to Gibbs Free Energy 0.200414 Eh
Sum of electronic and zero-point Energies -2029.828751 Eh
Sum of electronic and thermal Energies -2029.809402 Eh
Sum of electronic and thermal Enthalpies -2029.808458 Eh
Sum of electronic and thermal Free Energies -2029.881888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5484 0.3128 2.9873 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1157 -144.8705 -125.4678 15.2563 8.9145 3.5642

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