GENERAL INFO

Title: 000249625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15Cl2NO2
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: -1476.38718058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7695 0.9469 -2.1806 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8650 -107.2761 -100.7511 8.5553 -14.1487 1.1512

JOB |

Energies

Energy Value Units
SCF Done: -1476.38713413 Eh
Zero-point correction 0.231918 Eh
Thermal correction to Energy 0.248801 Eh
Thermal correction to Enthalpy 0.249745 Eh
Thermal correction to Gibbs Free Energy 0.183150 Eh
Sum of electronic and zero-point Energies -1476.155217 Eh
Sum of electronic and thermal Energies -1476.138333 Eh
Sum of electronic and thermal Enthalpies -1476.137389 Eh
Sum of electronic and thermal Free Energies -1476.203984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6281 -1.1984 -2.1670 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2688 -107.0334 -98.1087 9.8695 12.8090 0.9055

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