GENERAL INFO

Title: 000114380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94157
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: -1365.24313415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2978 1.7624 -1.6577 3.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0334 -158.4204 -135.5409 2.5061 -6.8978 -0.8627

JOB |

Energies

Energy Value Units
SCF Done: -1365.24312545 Eh
Zero-point correction 0.388239 Eh
Thermal correction to Energy 0.411428 Eh
Thermal correction to Enthalpy 0.412372 Eh
Thermal correction to Gibbs Free Energy 0.334086 Eh
Sum of electronic and zero-point Energies -1364.854886 Eh
Sum of electronic and thermal Energies -1364.831697 Eh
Sum of electronic and thermal Enthalpies -1364.830753 Eh
Sum of electronic and thermal Free Energies -1364.909040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8811 0.2020 -1.6709 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2975 -148.2686 -135.7508 11.9932 -4.3012 -4.9278

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