GENERAL INFO

Title: 000252826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN2O
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: -994.702298789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2851 -3.6838 -0.0884 4.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3835 -87.5657 -85.2843 12.0486 0.1623 -0.1160

JOB |

Energies

Energy Value Units
SCF Done: -994.702305731 Eh
Zero-point correction 0.206897 Eh
Thermal correction to Energy 0.220694 Eh
Thermal correction to Enthalpy 0.221638 Eh
Thermal correction to Gibbs Free Energy 0.164364 Eh
Sum of electronic and zero-point Energies -994.495409 Eh
Sum of electronic and thermal Energies -994.481612 Eh
Sum of electronic and thermal Enthalpies -994.480668 Eh
Sum of electronic and thermal Free Energies -994.537941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3649 3.6336 -0.0634 4.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6003 -86.3362 -85.2818 10.9364 -0.0979 0.0255

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