GENERAL INFO

Title: 000133285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 Cl 1 N 1 O 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: -1671.07846873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9221 -2.2931 2.4156 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7288 -177.3982 -180.0598 -2.4012 -1.5389 -8.3291

JOB |

Energies

Energy Value Units
SCF Done: -1671.07845324 Eh
Zero-point correction 0.470769 Eh
Thermal correction to Energy 0.500491 Eh
Thermal correction to Enthalpy 0.501436 Eh
Thermal correction to Gibbs Free Energy 0.405857 Eh
Sum of electronic and zero-point Energies -1670.607685 Eh
Sum of electronic and thermal Energies -1670.577962 Eh
Sum of electronic and thermal Enthalpies -1670.577018 Eh
Sum of electronic and thermal Free Energies -1670.672596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0047 2.3397 2.3019 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5519 -176.4515 -180.2668 -2.0376 2.4457 8.5600

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