GENERAL INFO

Title: 000289723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183162
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: -1029.47428784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5177 -2.4672 0.0001 2.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2552 -77.0886 -84.1155 -9.2791 0.0009 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1029.47429332 Eh
Zero-point correction 0.162780 Eh
Thermal correction to Energy 0.175460 Eh
Thermal correction to Enthalpy 0.176404 Eh
Thermal correction to Gibbs Free Energy 0.122782 Eh
Sum of electronic and zero-point Energies -1029.311514 Eh
Sum of electronic and thermal Energies -1029.298833 Eh
Sum of electronic and thermal Enthalpies -1029.297889 Eh
Sum of electronic and thermal Free Energies -1029.351511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6362 2.4392 0.0005 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7898 -75.7553 -84.1156 8.6110 -0.0006 0.0023

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