GENERAL INFO

Title: 000047174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 1 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: -1365.21934110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8083 0.6961 2.4741 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4008 -131.5513 -142.9295 0.4119 -2.0656 -4.9086

JOB |

Energies

Energy Value Units
SCF Done: -1365.21938987 Eh
Zero-point correction 0.390323 Eh
Thermal correction to Energy 0.412885 Eh
Thermal correction to Enthalpy 0.413829 Eh
Thermal correction to Gibbs Free Energy 0.335589 Eh
Sum of electronic and zero-point Energies -1364.829067 Eh
Sum of electronic and thermal Energies -1364.806505 Eh
Sum of electronic and thermal Enthalpies -1364.805561 Eh
Sum of electronic and thermal Free Energies -1364.883801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2774 1.0406 2.1324 2.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7914 -135.1272 -140.1318 -3.7647 -1.8790 -7.2918

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