GENERAL INFO

Title: 000272637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2O2
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: -1144.78633273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8051 1.4122 2.6753 3.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2364 -97.9899 -92.4621 16.9896 0.7780 -3.4832

JOB |

Energies

Energy Value Units
SCF Done: -1144.78626767 Eh
Zero-point correction 0.201893 Eh
Thermal correction to Energy 0.217145 Eh
Thermal correction to Enthalpy 0.218089 Eh
Thermal correction to Gibbs Free Energy 0.156449 Eh
Sum of electronic and zero-point Energies -1144.584375 Eh
Sum of electronic and thermal Energies -1144.569123 Eh
Sum of electronic and thermal Enthalpies -1144.568179 Eh
Sum of electronic and thermal Free Energies -1144.629819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7701 -0.3036 3.0304 3.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4583 -94.6046 -95.4934 15.5065 -8.1956 4.9122

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