GENERAL INFO

Title: 000289385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2O
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: -954.300910942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4950 -3.1051 -2.6079 4.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5901 -74.4743 -81.4332 -3.6505 -11.1693 -1.9358

JOB |

Energies

Energy Value Units
SCF Done: -954.300889184 Eh
Zero-point correction 0.158598 Eh
Thermal correction to Energy 0.170493 Eh
Thermal correction to Enthalpy 0.171437 Eh
Thermal correction to Gibbs Free Energy 0.119020 Eh
Sum of electronic and zero-point Energies -954.142291 Eh
Sum of electronic and thermal Energies -954.130396 Eh
Sum of electronic and thermal Enthalpies -954.129452 Eh
Sum of electronic and thermal Free Energies -954.181869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9970 2.1977 -3.1402 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3146 -73.1857 -82.9921 -0.1404 11.0444 1.6890

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