GENERAL INFO

Title: 000185950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1029.48465583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0972 -4.4080 0.3816 6.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7230 -78.9694 -86.8633 13.2596 8.2197 5.0509

JOB |

Energies

Energy Value Units
SCF Done: -1029.48465376 Eh
Zero-point correction 0.163737 Eh
Thermal correction to Energy 0.176713 Eh
Thermal correction to Enthalpy 0.177657 Eh
Thermal correction to Gibbs Free Energy 0.123394 Eh
Sum of electronic and zero-point Energies -1029.320917 Eh
Sum of electronic and thermal Energies -1029.307941 Eh
Sum of electronic and thermal Enthalpies -1029.306996 Eh
Sum of electronic and thermal Free Energies -1029.361260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8411 4.5913 -0.7254 6.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8376 -78.1084 -87.4680 -14.3064 -6.6096 4.9420

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