GENERAL INFO

Title: 000127067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 7 O 12 P 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: -2894.26628631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8088 -7.7889 -3.2159 8.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6122 -259.2999 -218.8913 -36.3268 11.3420 -1.4437

JOB |

Energies

Energy Value Units
SCF Done: -2894.26628734 Eh
Zero-point correction 0.351437 Eh
Thermal correction to Energy 0.386365 Eh
Thermal correction to Enthalpy 0.387309 Eh
Thermal correction to Gibbs Free Energy 0.280436 Eh
Sum of electronic and zero-point Energies -2893.914850 Eh
Sum of electronic and thermal Energies -2893.879923 Eh
Sum of electronic and thermal Enthalpies -2893.878978 Eh
Sum of electronic and thermal Free Energies -2893.985851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 -8.0271 -2.4028 8.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1907 -281.3996 -221.4931 -22.6315 13.4175 5.7115

Report data Creative Commons License
This HTML file Creative Commons License