GENERAL INFO

Title: 000211582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28ClN3O
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: -1515.03913611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2725 -0.3451 -1.2286 1.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6045 -174.2917 -160.2836 -13.4487 4.1579 -13.6194

JOB |

Energies

Energy Value Units
SCF Done: -1515.03922754 Eh
Zero-point correction 0.450745 Eh
Thermal correction to Energy 0.476541 Eh
Thermal correction to Enthalpy 0.477486 Eh
Thermal correction to Gibbs Free Energy 0.392472 Eh
Sum of electronic and zero-point Energies -1514.588482 Eh
Sum of electronic and thermal Energies -1514.562686 Eh
Sum of electronic and thermal Enthalpies -1514.561742 Eh
Sum of electronic and thermal Free Energies -1514.646756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1738 0.6841 1.1830 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1059 -182.0723 -158.5869 13.9060 -7.6714 -11.2655

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