GENERAL INFO

Title: 000029863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 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: -1107.95442928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7214 3.1327 2.0540 5.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1571 -94.0062 -98.3858 -16.5571 6.7685 -0.5386

JOB |

Energies

Energy Value Units
SCF Done: -1107.95444833 Eh
Zero-point correction 0.217737 Eh
Thermal correction to Energy 0.234012 Eh
Thermal correction to Enthalpy 0.234956 Eh
Thermal correction to Gibbs Free Energy 0.172623 Eh
Sum of electronic and zero-point Energies -1107.736711 Eh
Sum of electronic and thermal Energies -1107.720436 Eh
Sum of electronic and thermal Enthalpies -1107.719492 Eh
Sum of electronic and thermal Free Energies -1107.781825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5680 3.3444 1.9913 5.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0364 -93.7162 -98.6828 -16.9522 6.8462 -1.1599

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