GENERAL INFO

Title: 000046702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -991.127656563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7367 2.9142 -0.0037 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5808 -72.6818 -76.2846 -8.9723 0.0057 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -991.127657789 Eh
Zero-point correction 0.141897 Eh
Thermal correction to Energy 0.152387 Eh
Thermal correction to Enthalpy 0.153331 Eh
Thermal correction to Gibbs Free Energy 0.104998 Eh
Sum of electronic and zero-point Energies -990.985761 Eh
Sum of electronic and thermal Energies -990.975271 Eh
Sum of electronic and thermal Enthalpies -990.974327 Eh
Sum of electronic and thermal Free Energies -991.022660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6916 2.9406 -0.0150 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6921 -73.2891 -76.2849 -10.8115 0.0517 0.0068

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