GENERAL INFO

Title: 000167756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 O 6
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: -1811.10455566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9324 -1.2361 0.7152 5.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1694 -203.4960 -175.7425 3.6892 -34.6525 6.3300

JOB |

Energies

Energy Value Units
SCF Done: -1811.10450868 Eh
Zero-point correction 0.395802 Eh
Thermal correction to Energy 0.423094 Eh
Thermal correction to Enthalpy 0.424038 Eh
Thermal correction to Gibbs Free Energy 0.332475 Eh
Sum of electronic and zero-point Energies -1810.708706 Eh
Sum of electronic and thermal Energies -1810.681415 Eh
Sum of electronic and thermal Enthalpies -1810.680471 Eh
Sum of electronic and thermal Free Energies -1810.772034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9601 1.2704 0.3885 5.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1219 -201.6679 -171.1502 -19.3590 27.6099 -10.2177

Report data Creative Commons License
This HTML file Creative Commons License