GENERAL INFO

Title: 000079309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 O 1
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: -954.338880976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1430 4.6102 0.2474 6.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7887 -69.1938 -81.4991 -7.8787 -0.4660 0.5240

JOB |

Energies

Energy Value Units
SCF Done: -954.338853801 Eh
Zero-point correction 0.159595 Eh
Thermal correction to Energy 0.171467 Eh
Thermal correction to Enthalpy 0.172411 Eh
Thermal correction to Gibbs Free Energy 0.120502 Eh
Sum of electronic and zero-point Energies -954.179259 Eh
Sum of electronic and thermal Energies -954.167387 Eh
Sum of electronic and thermal Enthalpies -954.166443 Eh
Sum of electronic and thermal Free Energies -954.218352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3038 4.4673 0.0342 6.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5807 -69.4740 -81.5216 -9.5327 -0.1407 0.0020

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