GENERAL INFO

Title: 000211588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28ClN3O
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: -1629.22142231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7100 0.1266 0.9411 1.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4850 -185.0712 -183.8817 9.2004 3.2415 1.2814

JOB |

Energies

Energy Value Units
SCF Done: -1629.22138237 Eh
Zero-point correction 0.466017 Eh
Thermal correction to Energy 0.494806 Eh
Thermal correction to Enthalpy 0.495750 Eh
Thermal correction to Gibbs Free Energy 0.402879 Eh
Sum of electronic and zero-point Energies -1628.755365 Eh
Sum of electronic and thermal Energies -1628.726577 Eh
Sum of electronic and thermal Enthalpies -1628.725632 Eh
Sum of electronic and thermal Free Energies -1628.818503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4271 0.9952 0.8930 1.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6192 -182.1074 -183.8126 -12.9619 -3.3770 1.7011

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