GENERAL INFO

Title: 000240403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18ClNO
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: -943.083359252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3949 -1.2218 -2.7384 4.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6334 -80.5754 -83.7156 2.3412 -1.2162 2.0943

JOB |

Energies

Energy Value Units
SCF Done: -943.083297178 Eh
Zero-point correction 0.258408 Eh
Thermal correction to Energy 0.272145 Eh
Thermal correction to Enthalpy 0.273089 Eh
Thermal correction to Gibbs Free Energy 0.216719 Eh
Sum of electronic and zero-point Energies -942.824889 Eh
Sum of electronic and thermal Energies -942.811152 Eh
Sum of electronic and thermal Enthalpies -942.810208 Eh
Sum of electronic and thermal Free Energies -942.866578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3305 1.5686 -2.6394 4.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2681 -79.4446 -84.5796 0.4402 1.9627 -1.2734

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