GENERAL INFO

Title: 000026532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 2
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: -1052.67341345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9344 -1.6914 -0.3386 3.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9461 -83.7018 -88.6466 10.2369 -1.1343 -0.0694

JOB |

Energies

Energy Value Units
SCF Done: -1052.67339488 Eh
Zero-point correction 0.202026 Eh
Thermal correction to Energy 0.216736 Eh
Thermal correction to Enthalpy 0.217680 Eh
Thermal correction to Gibbs Free Energy 0.158189 Eh
Sum of electronic and zero-point Energies -1052.471369 Eh
Sum of electronic and thermal Energies -1052.456659 Eh
Sum of electronic and thermal Enthalpies -1052.455714 Eh
Sum of electronic and thermal Free Energies -1052.515206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9719 -1.5753 -0.5206 3.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4571 -84.2760 -88.6961 11.1825 -0.4332 0.4279

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