GENERAL INFO

Title: 000059757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 3 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: -1622.46292506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2166 -1.7068 -1.9592 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1003 -167.4569 -164.3314 27.9398 22.2452 -1.5919

JOB |

Energies

Energy Value Units
SCF Done: -1622.46284454 Eh
Zero-point correction 0.361051 Eh
Thermal correction to Energy 0.387374 Eh
Thermal correction to Enthalpy 0.388319 Eh
Thermal correction to Gibbs Free Energy 0.299605 Eh
Sum of electronic and zero-point Energies -1622.101794 Eh
Sum of electronic and thermal Energies -1622.075470 Eh
Sum of electronic and thermal Enthalpies -1622.074526 Eh
Sum of electronic and thermal Free Energies -1622.163240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2277 1.5156 2.1034 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9771 -166.2801 -165.2929 -27.0903 -24.1993 -1.8867

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