GENERAL INFO

Title: 000207876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 1 N 1 O 5 P 1 S 2
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: -2573.85195706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1687 -1.8507 -1.9099 5.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9137 -169.9992 -185.0824 -7.9939 27.4729 10.5942

JOB |

Energies

Energy Value Units
SCF Done: -2573.85184480 Eh
Zero-point correction 0.357413 Eh
Thermal correction to Energy 0.387854 Eh
Thermal correction to Enthalpy 0.388798 Eh
Thermal correction to Gibbs Free Energy 0.289610 Eh
Sum of electronic and zero-point Energies -2573.494432 Eh
Sum of electronic and thermal Energies -2573.463991 Eh
Sum of electronic and thermal Enthalpies -2573.463047 Eh
Sum of electronic and thermal Free Energies -2573.562235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1681 -2.6071 0.5168 5.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5773 -164.0780 -187.0451 -4.9074 31.7868 0.6775

Report data Creative Commons License
This HTML file Creative Commons License