GENERAL INFO

Title: 000255112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClN2O
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: -997.187210969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6020 1.9062 0.6102 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4959 -91.0275 -86.0055 -6.4119 5.4944 0.8666

JOB |

Energies

Energy Value Units
SCF Done: -997.187138594 Eh
Zero-point correction 0.257363 Eh
Thermal correction to Energy 0.271466 Eh
Thermal correction to Enthalpy 0.272410 Eh
Thermal correction to Gibbs Free Energy 0.213384 Eh
Sum of electronic and zero-point Energies -996.929775 Eh
Sum of electronic and thermal Energies -996.915672 Eh
Sum of electronic and thermal Enthalpies -996.914728 Eh
Sum of electronic and thermal Free Energies -996.973755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5843 1.5345 -1.3066 2.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3284 -91.0701 -86.2017 8.5775 2.0017 1.4382

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