GENERAL INFO

Title: 000028377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 1 O 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: -1403.28636773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7405 -1.4575 -0.9827 4.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4401 -141.9011 -148.8948 -9.3657 -9.1039 2.1739

JOB |

Energies

Energy Value Units
SCF Done: -1403.28635275 Eh
Zero-point correction 0.396863 Eh
Thermal correction to Energy 0.419370 Eh
Thermal correction to Enthalpy 0.420315 Eh
Thermal correction to Gibbs Free Energy 0.344867 Eh
Sum of electronic and zero-point Energies -1402.889490 Eh
Sum of electronic and thermal Energies -1402.866982 Eh
Sum of electronic and thermal Enthalpies -1402.866038 Eh
Sum of electronic and thermal Free Energies -1402.941486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7764 1.4044 0.9196 4.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0693 -140.8725 -148.9812 8.6813 8.5204 2.2937

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