GENERAL INFO

Title: 000212881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23ClN2O
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: -1647.69315473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2843 -0.8695 -0.4768 1.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4461 -179.4626 -181.2429 9.7235 4.5398 4.7494

JOB |

Energies

Energy Value Units
SCF Done: -1647.69312826 Eh
Zero-point correction 0.421306 Eh
Thermal correction to Energy 0.446504 Eh
Thermal correction to Enthalpy 0.447449 Eh
Thermal correction to Gibbs Free Energy 0.363036 Eh
Sum of electronic and zero-point Energies -1647.271822 Eh
Sum of electronic and thermal Energies -1647.246624 Eh
Sum of electronic and thermal Enthalpies -1647.245680 Eh
Sum of electronic and thermal Free Energies -1647.330093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2461 -0.8923 0.5318 1.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9649 -178.9278 -180.6202 -10.5127 4.8463 -5.1495

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