GENERAL INFO

Title: 000032572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 1
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: -1175.92747718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9775 1.3229 -0.7637 3.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4969 -119.3174 -122.6385 -3.7903 3.3918 -2.9331

JOB |

Energies

Energy Value Units
SCF Done: -1175.92745145 Eh
Zero-point correction 0.369102 Eh
Thermal correction to Energy 0.387179 Eh
Thermal correction to Enthalpy 0.388123 Eh
Thermal correction to Gibbs Free Energy 0.323041 Eh
Sum of electronic and zero-point Energies -1175.558349 Eh
Sum of electronic and thermal Energies -1175.540273 Eh
Sum of electronic and thermal Enthalpies -1175.539329 Eh
Sum of electronic and thermal Free Energies -1175.604410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0089 1.4542 0.1723 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2068 -117.3223 -124.2996 -4.0774 0.3746 0.4214

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