GENERAL INFO

Title: 000232204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O
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: -1032.84747723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5317 -2.4257 1.3037 4.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4746 -88.4984 -91.2836 11.7896 -7.0865 -4.4042

JOB |

Energies

Energy Value Units
SCF Done: -1032.84746463 Eh
Zero-point correction 0.214838 Eh
Thermal correction to Energy 0.229458 Eh
Thermal correction to Enthalpy 0.230402 Eh
Thermal correction to Gibbs Free Energy 0.171625 Eh
Sum of electronic and zero-point Energies -1032.632627 Eh
Sum of electronic and thermal Energies -1032.618007 Eh
Sum of electronic and thermal Enthalpies -1032.617063 Eh
Sum of electronic and thermal Free Energies -1032.675839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3884 -2.8972 0.4268 4.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4237 -85.0096 -94.4329 -13.5721 1.1924 -0.1976

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