GENERAL INFO

Title: 000064471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1174.74076288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4227 1.1266 0.7766 4.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4854 -116.5063 -117.6245 0.1013 2.4461 -3.1900

JOB |

Energies

Energy Value Units
SCF Done: -1174.74073001 Eh
Zero-point correction 0.352301 Eh
Thermal correction to Energy 0.368312 Eh
Thermal correction to Enthalpy 0.369256 Eh
Thermal correction to Gibbs Free Energy 0.309206 Eh
Sum of electronic and zero-point Energies -1174.388429 Eh
Sum of electronic and thermal Energies -1174.372418 Eh
Sum of electronic and thermal Enthalpies -1174.371474 Eh
Sum of electronic and thermal Free Energies -1174.431524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5087 0.3728 0.9827 4.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7303 -115.3216 -119.0141 -3.3221 1.8725 -2.1450

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