GENERAL INFO

Title: 000224524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23ClN2O2
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: -1646.72508572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1255 -4.3034 -0.4179 4.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6549 -159.1877 -169.9639 23.0411 9.8744 3.9270

JOB |

Energies

Energy Value Units
SCF Done: -1646.72501938 Eh
Zero-point correction 0.409409 Eh
Thermal correction to Energy 0.436661 Eh
Thermal correction to Enthalpy 0.437605 Eh
Thermal correction to Gibbs Free Energy 0.351271 Eh
Sum of electronic and zero-point Energies -1646.315610 Eh
Sum of electronic and thermal Energies -1646.288359 Eh
Sum of electronic and thermal Enthalpies -1646.287414 Eh
Sum of electronic and thermal Free Energies -1646.373748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7985 -4.3222 1.1359 4.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7459 -195.3261 -171.1412 9.8096 3.0071 1.4124

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