GENERAL INFO

Title: 000044575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 3 O 2
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: -1358.31382191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5893 8.0448 2.4705 8.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2295 -126.2501 -132.6415 15.7726 1.7018 2.4178

JOB |

Energies

Energy Value Units
SCF Done: -1358.31383569 Eh
Zero-point correction 0.355392 Eh
Thermal correction to Energy 0.377017 Eh
Thermal correction to Enthalpy 0.377961 Eh
Thermal correction to Gibbs Free Energy 0.303296 Eh
Sum of electronic and zero-point Energies -1357.958444 Eh
Sum of electronic and thermal Energies -1357.936819 Eh
Sum of electronic and thermal Enthalpies -1357.935875 Eh
Sum of electronic and thermal Free Energies -1358.010539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3869 8.4241 -0.2270 8.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8532 -124.8758 -133.6069 -14.3179 -2.0252 -1.9056

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