GENERAL INFO

Title: 000200398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 2 O 3
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: -1570.74786889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4939 1.6031 -1.4865 2.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7812 -158.6952 -156.5627 -1.1210 -13.9161 -1.0237

JOB |

Energies

Energy Value Units
SCF Done: -1570.74774461 Eh
Zero-point correction 0.414423 Eh
Thermal correction to Energy 0.440280 Eh
Thermal correction to Enthalpy 0.441224 Eh
Thermal correction to Gibbs Free Energy 0.354599 Eh
Sum of electronic and zero-point Energies -1570.333321 Eh
Sum of electronic and thermal Energies -1570.307465 Eh
Sum of electronic and thermal Enthalpies -1570.306521 Eh
Sum of electronic and thermal Free Energies -1570.393146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3921 1.4993 -1.6188 2.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8114 -158.9092 -155.0030 -2.2635 -13.6619 -1.3506

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