GENERAL INFO

Title: 000289953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28ClN3O2
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: -1742.50256529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 2.1620 -0.8318 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2941 -185.7632 -184.0626 0.7776 -6.7885 -2.9686

JOB |

Energies

Energy Value Units
SCF Done: -1742.50224967 Eh
Zero-point correction 0.482610 Eh
Thermal correction to Energy 0.508774 Eh
Thermal correction to Enthalpy 0.509719 Eh
Thermal correction to Gibbs Free Energy 0.425618 Eh
Sum of electronic and zero-point Energies -1742.019640 Eh
Sum of electronic and thermal Energies -1741.993475 Eh
Sum of electronic and thermal Enthalpies -1741.992531 Eh
Sum of electronic and thermal Free Energies -1742.076632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6438 -2.7156 -0.9418 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3309 -185.8360 -182.7719 1.5073 7.0370 -0.5887

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