GENERAL INFO

Title: 000296316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClN2O3
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: -1569.64049112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0081 -1.4557 -0.5308 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1383 -168.9371 -162.1962 -2.0632 -2.3542 3.4967

JOB |

Energies

Energy Value Units
SCF Done: -1569.64048864 Eh
Zero-point correction 0.392461 Eh
Thermal correction to Energy 0.418018 Eh
Thermal correction to Enthalpy 0.418963 Eh
Thermal correction to Gibbs Free Energy 0.334399 Eh
Sum of electronic and zero-point Energies -1569.248027 Eh
Sum of electronic and thermal Energies -1569.222470 Eh
Sum of electronic and thermal Enthalpies -1569.221526 Eh
Sum of electronic and thermal Free Energies -1569.306090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9204 -1.0530 1.3447 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6733 -169.8023 -161.3302 1.2571 -3.6866 2.4975

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