GENERAL INFO

Title: 000004452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1589.01622305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3598 -1.0546 3.7430 4.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2676 -163.6002 -173.7145 -5.6240 5.2909 1.8879

JOB |

Energies

Energy Value Units
SCF Done: -1589.01618976 Eh
Zero-point correction 0.432740 Eh
Thermal correction to Energy 0.459067 Eh
Thermal correction to Enthalpy 0.460011 Eh
Thermal correction to Gibbs Free Energy 0.373908 Eh
Sum of electronic and zero-point Energies -1588.583449 Eh
Sum of electronic and thermal Energies -1588.557123 Eh
Sum of electronic and thermal Enthalpies -1588.556179 Eh
Sum of electronic and thermal Free Energies -1588.642282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3695 -1.6420 -3.5212 4.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7894 -165.3818 -172.7155 4.9067 3.5575 -4.0681

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