GENERAL INFO

Title: 000243300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O3
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: -1142.59882012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0077 -1.7136 1.1894 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2687 -109.1044 -86.3143 4.4066 -1.6191 -0.2228

JOB |

Energies

Energy Value Units
SCF Done: -1142.59880246 Eh
Zero-point correction 0.171387 Eh
Thermal correction to Energy 0.185674 Eh
Thermal correction to Enthalpy 0.186619 Eh
Thermal correction to Gibbs Free Energy 0.127329 Eh
Sum of electronic and zero-point Energies -1142.427415 Eh
Sum of electronic and thermal Energies -1142.413128 Eh
Sum of electronic and thermal Enthalpies -1142.412184 Eh
Sum of electronic and thermal Free Energies -1142.471473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5380 1.7275 1.4472 2.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4718 -103.7890 -88.5013 6.6498 6.1016 -3.8951

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