GENERAL INFO

Title: 000272547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171150
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: -1067.45314041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7657 -2.7485 1.8818 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8061 -84.2252 -87.7915 6.7179 5.5736 -0.0903

JOB |

Energies

Energy Value Units
SCF Done: -1067.45312045 Eh
Zero-point correction 0.168400 Eh
Thermal correction to Energy 0.180668 Eh
Thermal correction to Enthalpy 0.181613 Eh
Thermal correction to Gibbs Free Energy 0.128572 Eh
Sum of electronic and zero-point Energies -1067.284721 Eh
Sum of electronic and thermal Energies -1067.272452 Eh
Sum of electronic and thermal Enthalpies -1067.271508 Eh
Sum of electronic and thermal Free Energies -1067.324548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5009 -3.0929 -1.8582 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2162 -82.1428 -88.0527 -5.8707 6.2590 0.1165

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