GENERAL INFO

Title: 000259183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClNO5
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: -1665.85527329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 5.4703 -0.2513 5.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3826 -153.3226 -170.1584 12.5169 -1.3611 -0.2612

JOB |

Energies

Energy Value Units
SCF Done: -1665.85520819 Eh
Zero-point correction 0.401604 Eh
Thermal correction to Energy 0.429334 Eh
Thermal correction to Enthalpy 0.430279 Eh
Thermal correction to Gibbs Free Energy 0.342021 Eh
Sum of electronic and zero-point Energies -1665.453604 Eh
Sum of electronic and thermal Energies -1665.425874 Eh
Sum of electronic and thermal Enthalpies -1665.424930 Eh
Sum of electronic and thermal Free Energies -1665.513187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6562 -5.4879 -0.2713 5.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1039 -161.5506 -169.9885 18.1884 0.3599 1.8028

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