GENERAL INFO

Title: 000160353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 1 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: -1478.41934891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1775 1.9544 -1.1852 3.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9797 -149.6719 -144.4809 13.5655 -7.1228 1.6935

JOB |

Energies

Energy Value Units
SCF Done: -1478.41935586 Eh
Zero-point correction 0.401696 Eh
Thermal correction to Energy 0.424917 Eh
Thermal correction to Enthalpy 0.425861 Eh
Thermal correction to Gibbs Free Energy 0.348021 Eh
Sum of electronic and zero-point Energies -1478.017660 Eh
Sum of electronic and thermal Energies -1477.994439 Eh
Sum of electronic and thermal Enthalpies -1477.993495 Eh
Sum of electronic and thermal Free Energies -1478.071335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3135 1.8581 1.0786 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5281 -148.1227 -143.8301 -11.8995 -5.5598 -0.6342

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