GENERAL INFO

Title: 000260357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O
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: -1070.85079136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7067 -4.9476 -1.2474 6.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0686 -105.1206 -92.6346 5.5946 7.9923 5.9487

JOB |

Energies

Energy Value Units
SCF Done: -1070.85076258 Eh
Zero-point correction 0.219360 Eh
Thermal correction to Energy 0.234616 Eh
Thermal correction to Enthalpy 0.235560 Eh
Thermal correction to Gibbs Free Energy 0.172838 Eh
Sum of electronic and zero-point Energies -1070.631402 Eh
Sum of electronic and thermal Energies -1070.616147 Eh
Sum of electronic and thermal Enthalpies -1070.615203 Eh
Sum of electronic and thermal Free Energies -1070.677925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7743 -4.5574 -2.1815 6.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1375 -106.4543 -88.3419 -0.8650 6.3144 0.0914

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