GENERAL INFO

Title: 000295223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
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: -1052.68775207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1520 -6.8778 -1.3760 7.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6486 -87.4007 -91.7965 3.0978 1.8500 0.8502

JOB |

Energies

Energy Value Units
SCF Done: -1052.68773723 Eh
Zero-point correction 0.202651 Eh
Thermal correction to Energy 0.217040 Eh
Thermal correction to Enthalpy 0.217984 Eh
Thermal correction to Gibbs Free Energy 0.160108 Eh
Sum of electronic and zero-point Energies -1052.485086 Eh
Sum of electronic and thermal Energies -1052.470697 Eh
Sum of electronic and thermal Enthalpies -1052.469753 Eh
Sum of electronic and thermal Free Energies -1052.527629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 6.9478 0.0302 7.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6856 -83.0401 -92.0137 -3.5225 -0.9264 -0.0257

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