GENERAL INFO

Title: 000239735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22ClNO
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: -1173.78849424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8220 0.2929 -0.0133 5.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2920 -122.2966 -117.4698 5.2940 -0.3929 4.1859

JOB |

Energies

Energy Value Units
SCF Done: -1173.78848549 Eh
Zero-point correction 0.339001 Eh
Thermal correction to Energy 0.358005 Eh
Thermal correction to Enthalpy 0.358949 Eh
Thermal correction to Gibbs Free Energy 0.290575 Eh
Sum of electronic and zero-point Energies -1173.449484 Eh
Sum of electronic and thermal Energies -1173.430481 Eh
Sum of electronic and thermal Enthalpies -1173.429537 Eh
Sum of electronic and thermal Free Energies -1173.497910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8263 0.0686 0.1910 5.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3779 -122.9673 -116.1355 5.7049 -0.4794 -2.8994

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