GENERAL INFO

Title: 000099747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 2 O 2
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: -1028.23248250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9999 4.3863 -0.0010 4.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1083 -76.3107 -85.2518 -10.7804 0.0058 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1028.23246327 Eh
Zero-point correction 0.139443 Eh
Thermal correction to Energy 0.151748 Eh
Thermal correction to Enthalpy 0.152692 Eh
Thermal correction to Gibbs Free Energy 0.098874 Eh
Sum of electronic and zero-point Energies -1028.093020 Eh
Sum of electronic and thermal Energies -1028.080715 Eh
Sum of electronic and thermal Enthalpies -1028.079771 Eh
Sum of electronic and thermal Free Energies -1028.133589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1193 4.3301 0.0010 4.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1272 -76.4237 -85.2516 12.0858 0.0063 0.0021

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