GENERAL INFO

Title: 000237719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO3
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: -1665.69383774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0874 0.1184 -0.3967 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9273 -130.8033 -116.2976 -4.8142 1.0212 0.4529

JOB |

Energies

Energy Value Units
SCF Done: -1665.69382501 Eh
Zero-point correction 0.254904 Eh
Thermal correction to Energy 0.273709 Eh
Thermal correction to Enthalpy 0.274653 Eh
Thermal correction to Gibbs Free Energy 0.203476 Eh
Sum of electronic and zero-point Energies -1665.438921 Eh
Sum of electronic and thermal Energies -1665.420117 Eh
Sum of electronic and thermal Enthalpies -1665.419172 Eh
Sum of electronic and thermal Free Energies -1665.490349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0652 -0.3204 0.3982 2.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1748 -131.3614 -116.2515 3.2064 -0.5852 -0.1829

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