GENERAL INFO

Title: 000269587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O2
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: -1029.48104015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 -2.4465 0.0432 2.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5823 -84.6312 -84.0931 19.0297 -0.4591 -0.2562

JOB |

Energies

Energy Value Units
SCF Done: -1029.48097771 Eh
Zero-point correction 0.162626 Eh
Thermal correction to Energy 0.175686 Eh
Thermal correction to Enthalpy 0.176630 Eh
Thermal correction to Gibbs Free Energy 0.121844 Eh
Sum of electronic and zero-point Energies -1029.318352 Eh
Sum of electronic and thermal Energies -1029.305292 Eh
Sum of electronic and thermal Enthalpies -1029.304348 Eh
Sum of electronic and thermal Free Energies -1029.359134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5661 -2.2955 0.0169 2.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3605 -79.2591 -84.1025 19.9057 -0.0491 -0.0730

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