GENERAL INFO

Title: 000265950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O2
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: -1067.54363658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0295 -7.3027 1.4485 8.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7350 -86.3815 -83.6897 10.4923 3.9415 5.3116

JOB |

Energies

Energy Value Units
SCF Done: -1067.54358195 Eh
Zero-point correction 0.169187 Eh
Thermal correction to Energy 0.181748 Eh
Thermal correction to Enthalpy 0.182692 Eh
Thermal correction to Gibbs Free Energy 0.128224 Eh
Sum of electronic and zero-point Energies -1067.374395 Eh
Sum of electronic and thermal Energies -1067.361834 Eh
Sum of electronic and thermal Enthalpies -1067.360890 Eh
Sum of electronic and thermal Free Energies -1067.415358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1112 -7.3892 0.0064 8.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4967 -84.3689 -80.4118 6.3010 3.9029 5.7284

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