GENERAL INFO

Title: 000064051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 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: -1474.62552637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7303 -3.1620 0.5616 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8799 -172.4666 -149.6521 0.3660 -2.1101 16.6733

JOB |

Energies

Energy Value Units
SCF Done: -1474.62541702 Eh
Zero-point correction 0.401491 Eh
Thermal correction to Energy 0.425856 Eh
Thermal correction to Enthalpy 0.426800 Eh
Thermal correction to Gibbs Free Energy 0.343168 Eh
Sum of electronic and zero-point Energies -1474.223926 Eh
Sum of electronic and thermal Energies -1474.199561 Eh
Sum of electronic and thermal Enthalpies -1474.198617 Eh
Sum of electronic and thermal Free Energies -1474.282249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1760 -3.8355 -0.7348 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3796 -171.2428 -152.3940 0.8329 0.8812 -18.6164

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