GENERAL INFO

Title: 000269675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26ClN3O2
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: -1855.44658250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1917 2.0934 -0.1796 12.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4383 -179.8690 -204.9274 27.3307 -0.0286 4.3040

JOB |

Energies

Energy Value Units
SCF Done: -1855.44641655 Eh
Zero-point correction 0.472808 Eh
Thermal correction to Energy 0.503848 Eh
Thermal correction to Enthalpy 0.504792 Eh
Thermal correction to Gibbs Free Energy 0.407508 Eh
Sum of electronic and zero-point Energies -1854.973608 Eh
Sum of electronic and thermal Energies -1854.942569 Eh
Sum of electronic and thermal Enthalpies -1854.941625 Eh
Sum of electronic and thermal Free Energies -1855.038909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1692 -2.1383 0.6605 12.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0399 -179.4423 -206.4424 25.2697 3.2244 -2.3184

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