GENERAL INFO

Title: 000031019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 2 O 1
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: -1420.48746648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0287 2.5772 1.0653 4.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2629 -147.4599 -142.2857 -9.3138 -3.1153 2.7013

JOB |

Energies

Energy Value Units
SCF Done: -1420.48742900 Eh
Zero-point correction 0.407201 Eh
Thermal correction to Energy 0.429454 Eh
Thermal correction to Enthalpy 0.430398 Eh
Thermal correction to Gibbs Free Energy 0.352336 Eh
Sum of electronic and zero-point Energies -1420.080228 Eh
Sum of electronic and thermal Energies -1420.057975 Eh
Sum of electronic and thermal Enthalpies -1420.057031 Eh
Sum of electronic and thermal Free Energies -1420.135093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1922 2.4967 -0.7263 4.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5641 -145.1575 -142.6179 7.7201 -1.2277 -3.7161

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