GENERAL INFO

Title: 000202374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1418.15726333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 1.8407 0.0188 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5348 -168.6718 -141.4431 -14.0778 -2.1164 5.4567

JOB |

Energies

Energy Value Units
SCF Done: -1418.15725364 Eh
Zero-point correction 0.364801 Eh
Thermal correction to Energy 0.385910 Eh
Thermal correction to Enthalpy 0.386855 Eh
Thermal correction to Gibbs Free Energy 0.313629 Eh
Sum of electronic and zero-point Energies -1417.792453 Eh
Sum of electronic and thermal Energies -1417.771343 Eh
Sum of electronic and thermal Enthalpies -1417.770399 Eh
Sum of electronic and thermal Free Energies -1417.843625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 1.6982 0.5736 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2225 -164.3947 -140.8485 -18.4360 -6.6961 -2.3632

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