GENERAL INFO

Title: 000112803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87893
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: -1052.68257509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4067 -5.5526 0.1170 6.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7118 -88.5703 -91.9564 -11.7754 0.1795 -0.2502

JOB |

Energies

Energy Value Units
SCF Done: -1052.68257748 Eh
Zero-point correction 0.201056 Eh
Thermal correction to Energy 0.215475 Eh
Thermal correction to Enthalpy 0.216419 Eh
Thermal correction to Gibbs Free Energy 0.158776 Eh
Sum of electronic and zero-point Energies -1052.481522 Eh
Sum of electronic and thermal Energies -1052.467103 Eh
Sum of electronic and thermal Enthalpies -1052.466158 Eh
Sum of electronic and thermal Free Energies -1052.523802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5086 -5.4894 0.0839 6.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4589 -89.0876 -91.9713 13.1405 -0.2736 0.1496

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