GENERAL INFO

Title: 000161450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 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: -1384.61083790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2376 -1.8625 -0.5493 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9061 -153.7584 -144.0620 -11.7231 -7.7846 -0.9024

JOB |

Energies

Energy Value Units
SCF Done: -1384.61100338 Eh
Zero-point correction 0.430531 Eh
Thermal correction to Energy 0.453786 Eh
Thermal correction to Enthalpy 0.454731 Eh
Thermal correction to Gibbs Free Energy 0.376239 Eh
Sum of electronic and zero-point Energies -1384.180472 Eh
Sum of electronic and thermal Energies -1384.157217 Eh
Sum of electronic and thermal Enthalpies -1384.156273 Eh
Sum of electronic and thermal Free Energies -1384.234765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5289 1.4934 -0.3941 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5630 -149.2542 -143.7073 -10.2520 6.5793 -1.2072

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