GENERAL INFO

Title: 000259580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O3
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: -1570.77185090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3658 -0.5914 0.4406 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6904 -172.8942 -150.9135 24.1574 9.0551 6.7470

JOB |

Energies

Energy Value Units
SCF Done: -1570.77153339 Eh
Zero-point correction 0.415469 Eh
Thermal correction to Energy 0.440131 Eh
Thermal correction to Enthalpy 0.441075 Eh
Thermal correction to Gibbs Free Energy 0.356402 Eh
Sum of electronic and zero-point Energies -1570.356064 Eh
Sum of electronic and thermal Energies -1570.331402 Eh
Sum of electronic and thermal Enthalpies -1570.330458 Eh
Sum of electronic and thermal Free Energies -1570.415132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3524 0.7323 -0.3406 4.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0187 -175.2075 -149.1889 -21.7105 -13.1816 2.3192

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