GENERAL INFO

Title: 000280780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClN2O
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: -995.968799899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 1.2857 1.3151 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5099 -91.2449 -85.6695 6.3982 4.5152 -5.1026

JOB |

Energies

Energy Value Units
SCF Done: -995.968806895 Eh
Zero-point correction 0.233788 Eh
Thermal correction to Energy 0.247601 Eh
Thermal correction to Enthalpy 0.248545 Eh
Thermal correction to Gibbs Free Energy 0.190543 Eh
Sum of electronic and zero-point Energies -995.735019 Eh
Sum of electronic and thermal Energies -995.721206 Eh
Sum of electronic and thermal Enthalpies -995.720262 Eh
Sum of electronic and thermal Free Energies -995.778264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1289 1.7639 -0.8443 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0092 -93.0943 -82.9106 -9.3785 2.6045 1.7099

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