GENERAL INFO

Title: 000287264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O
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: -1030.42162640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 1.0843 2.4656 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4821 -101.5064 -91.3826 -1.8606 -1.7682 -9.0307

JOB |

Energies

Energy Value Units
SCF Done: -1030.42163941 Eh
Zero-point correction 0.170036 Eh
Thermal correction to Energy 0.183239 Eh
Thermal correction to Enthalpy 0.184183 Eh
Thermal correction to Gibbs Free Energy 0.128081 Eh
Sum of electronic and zero-point Energies -1030.251604 Eh
Sum of electronic and thermal Energies -1030.238401 Eh
Sum of electronic and thermal Enthalpies -1030.237457 Eh
Sum of electronic and thermal Free Energies -1030.293558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 -0.1413 -2.7826 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2530 -98.8433 -92.5835 -6.5323 0.5954 -9.9112

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