GENERAL INFO

Title: 000237733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.94479387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6114 0.5245 -0.1357 0.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9248 -98.3975 -101.3153 4.9114 3.9902 -1.1692

JOB |

Energies

Energy Value Units
SCF Done: -1436.94482130 Eh
Zero-point correction 0.189087 Eh
Thermal correction to Energy 0.203562 Eh
Thermal correction to Enthalpy 0.204506 Eh
Thermal correction to Gibbs Free Energy 0.146012 Eh
Sum of electronic and zero-point Energies -1436.755734 Eh
Sum of electronic and thermal Energies -1436.741260 Eh
Sum of electronic and thermal Enthalpies -1436.740316 Eh
Sum of electronic and thermal Free Energies -1436.798809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4755 -0.3169 0.5833 0.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1396 -100.8821 -98.0567 -5.9852 -2.4879 -0.4077

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