GENERAL INFO

Title: 000028756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 2 O 4
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: -1644.72218798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3671 -3.0180 -2.2355 5.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0675 -155.8496 -174.3767 -21.2860 -11.4477 -6.8369

JOB |

Energies

Energy Value Units
SCF Done: -1644.72216632 Eh
Zero-point correction 0.395443 Eh
Thermal correction to Energy 0.422687 Eh
Thermal correction to Enthalpy 0.423631 Eh
Thermal correction to Gibbs Free Energy 0.334410 Eh
Sum of electronic and zero-point Energies -1644.326723 Eh
Sum of electronic and thermal Energies -1644.299479 Eh
Sum of electronic and thermal Enthalpies -1644.298535 Eh
Sum of electronic and thermal Free Energies -1644.387756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4181 3.4647 1.2839 5.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6007 -175.9276 -156.3064 -21.3553 -15.0223 2.7883

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