GENERAL INFO

Title: 000258054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26ClN3O2
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: -1703.19801811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4360 -1.9096 1.7042 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2433 -181.8892 -174.3584 -0.7034 4.2128 6.3903

JOB |

Energies

Energy Value Units
SCF Done: -1703.19800965 Eh
Zero-point correction 0.453822 Eh
Thermal correction to Energy 0.480951 Eh
Thermal correction to Enthalpy 0.481895 Eh
Thermal correction to Gibbs Free Energy 0.391176 Eh
Sum of electronic and zero-point Energies -1702.744188 Eh
Sum of electronic and thermal Energies -1702.717059 Eh
Sum of electronic and thermal Enthalpies -1702.716115 Eh
Sum of electronic and thermal Free Energies -1702.806833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5555 0.3440 -2.4645 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5804 -172.3646 -183.8579 -1.8808 -4.4737 4.6615

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