GENERAL INFO

Title: 000228463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O2
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: -1067.49854205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1637 2.6465 0.3583 2.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2968 -72.8074 -91.0416 -5.3717 -0.3747 2.2701

JOB |

Energies

Energy Value Units
SCF Done: -1067.49855809 Eh
Zero-point correction 0.167406 Eh
Thermal correction to Energy 0.180785 Eh
Thermal correction to Enthalpy 0.181729 Eh
Thermal correction to Gibbs Free Energy 0.126097 Eh
Sum of electronic and zero-point Energies -1067.331152 Eh
Sum of electronic and thermal Energies -1067.317773 Eh
Sum of electronic and thermal Enthalpies -1067.316829 Eh
Sum of electronic and thermal Free Energies -1067.372461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 2.6757 0.0093 2.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8020 -71.8594 -91.3127 -2.2752 0.0473 0.0089

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