GENERAL INFO

Title: 000054395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 3 O 3
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: -1664.16049107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1498 0.0809 -4.9229 4.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7899 -167.3295 -179.6179 -11.0350 -5.6671 14.1532

JOB |

Energies

Energy Value Units
SCF Done: -1664.16050167 Eh
Zero-point correction 0.435898 Eh
Thermal correction to Energy 0.464555 Eh
Thermal correction to Enthalpy 0.465499 Eh
Thermal correction to Gibbs Free Energy 0.372822 Eh
Sum of electronic and zero-point Energies -1663.724604 Eh
Sum of electronic and thermal Energies -1663.695947 Eh
Sum of electronic and thermal Enthalpies -1663.695003 Eh
Sum of electronic and thermal Free Energies -1663.787679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 0.4159 4.9085 4.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9728 -164.7755 -175.8929 12.1672 -3.5145 -16.8598

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