GENERAL INFO

Title: 000176880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1629.44070971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7224 8.1478 -1.8718 8.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3332 -171.1881 -176.6173 28.7432 -6.1735 0.5123

JOB |

Energies

Energy Value Units
SCF Done: -1629.44052920 Eh
Zero-point correction 0.484146 Eh
Thermal correction to Energy 0.511412 Eh
Thermal correction to Enthalpy 0.512356 Eh
Thermal correction to Gibbs Free Energy 0.423763 Eh
Sum of electronic and zero-point Energies -1628.956383 Eh
Sum of electronic and thermal Energies -1628.929118 Eh
Sum of electronic and thermal Enthalpies -1628.928173 Eh
Sum of electronic and thermal Free Energies -1629.016766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0960 8.3047 0.4849 8.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3677 -167.3404 -176.2934 -26.8685 -1.1941 -1.2421

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