GENERAL INFO

Title: 000206960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2NO2
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: -1550.06420482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2686 -0.2940 0.1947 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5339 -111.2676 -108.6953 2.7322 -1.7400 0.3659

JOB |

Energies

Energy Value Units
SCF Done: -1550.06423112 Eh
Zero-point correction 0.198469 Eh
Thermal correction to Energy 0.213820 Eh
Thermal correction to Enthalpy 0.214764 Eh
Thermal correction to Gibbs Free Energy 0.155898 Eh
Sum of electronic and zero-point Energies -1549.865762 Eh
Sum of electronic and thermal Energies -1549.850411 Eh
Sum of electronic and thermal Enthalpies -1549.849467 Eh
Sum of electronic and thermal Free Energies -1549.908333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2333 -0.3624 -0.2835 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3480 -110.8389 -108.5283 -3.4501 -2.2130 -0.1591

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