GENERAL INFO

Title: 000203354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120820
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: -1365.22264111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -0.5647 0.2563 0.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5502 -141.3040 -137.5904 5.0248 -5.5665 1.5861

JOB |

Energies

Energy Value Units
SCF Done: -1365.22266024 Eh
Zero-point correction 0.390552 Eh
Thermal correction to Energy 0.412543 Eh
Thermal correction to Enthalpy 0.413487 Eh
Thermal correction to Gibbs Free Energy 0.335800 Eh
Sum of electronic and zero-point Energies -1364.832108 Eh
Sum of electronic and thermal Energies -1364.810117 Eh
Sum of electronic and thermal Enthalpies -1364.809173 Eh
Sum of electronic and thermal Free Energies -1364.886861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8648 0.3515 0.3208 0.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9931 -139.8008 -138.4249 -0.0414 7.1306 -0.2166

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