GENERAL INFO

Title: 000233228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2NO2
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: -1591.70716881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3548 -0.1146 -0.1897 1.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7010 -129.4074 -115.4822 -0.4992 -0.8085 6.5095

JOB |

Energies

Energy Value Units
SCF Done: -1591.70709251 Eh
Zero-point correction 0.271355 Eh
Thermal correction to Energy 0.290527 Eh
Thermal correction to Enthalpy 0.291471 Eh
Thermal correction to Gibbs Free Energy 0.220870 Eh
Sum of electronic and zero-point Energies -1591.435737 Eh
Sum of electronic and thermal Energies -1591.416565 Eh
Sum of electronic and thermal Enthalpies -1591.415621 Eh
Sum of electronic and thermal Free Energies -1591.486223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3405 -0.2155 -0.1991 1.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4149 -130.2067 -114.5884 1.1142 -1.1402 5.3580

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