GENERAL INFO

Title: 000248855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13Cl2NO2
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: -1475.15897098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9973 -0.3520 0.1125 2.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4520 -91.4193 -101.2711 -3.1543 2.2549 -1.8864

JOB |

Energies

Energy Value Units
SCF Done: -1475.15885384 Eh
Zero-point correction 0.210315 Eh
Thermal correction to Energy 0.225058 Eh
Thermal correction to Enthalpy 0.226002 Eh
Thermal correction to Gibbs Free Energy 0.166197 Eh
Sum of electronic and zero-point Energies -1474.948538 Eh
Sum of electronic and thermal Energies -1474.933796 Eh
Sum of electronic and thermal Enthalpies -1474.932852 Eh
Sum of electronic and thermal Free Energies -1474.992656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9017 -0.3023 0.6463 2.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8199 -92.6976 -98.3057 2.3832 -0.1494 4.4831

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