GENERAL INFO

Title: 000252874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19Cl2NO2
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: -1554.88919625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4650 0.9759 0.3505 1.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3185 -129.8469 -109.7893 -2.8670 1.9179 -3.2058

JOB |

Energies

Energy Value Units
SCF Done: -1554.88920461 Eh
Zero-point correction 0.287987 Eh
Thermal correction to Energy 0.307776 Eh
Thermal correction to Enthalpy 0.308721 Eh
Thermal correction to Gibbs Free Energy 0.234853 Eh
Sum of electronic and zero-point Energies -1554.601217 Eh
Sum of electronic and thermal Energies -1554.581428 Eh
Sum of electronic and thermal Enthalpies -1554.580484 Eh
Sum of electronic and thermal Free Energies -1554.654352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4589 0.9778 0.3530 1.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8983 -130.0100 -109.8156 -2.5531 2.0711 -3.5629

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