GENERAL INFO

Title: 000233276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Cl2NO2
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: -1515.66425694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6891 0.6202 -0.4499 4.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0191 -105.1689 -110.3783 1.4880 1.7708 0.3816

JOB |

Energies

Energy Value Units
SCF Done: -1515.66429197 Eh
Zero-point correction 0.261312 Eh
Thermal correction to Energy 0.278066 Eh
Thermal correction to Enthalpy 0.279010 Eh
Thermal correction to Gibbs Free Energy 0.214771 Eh
Sum of electronic and zero-point Energies -1515.402980 Eh
Sum of electronic and thermal Energies -1515.386226 Eh
Sum of electronic and thermal Enthalpies -1515.385282 Eh
Sum of electronic and thermal Free Energies -1515.449521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5460 0.5379 -1.2699 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5189 -105.2531 -111.4730 1.5618 1.1933 0.1911

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