GENERAL INFO

Title: 000173370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 2 N 2 O 7 P 1
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: -2360.91036977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6162 -4.2707 -2.0850 6.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6241 -159.2838 -160.3062 -12.6597 -13.3996 3.1724

JOB |

Energies

Energy Value Units
SCF Done: -2360.91035416 Eh
Zero-point correction 0.252063 Eh
Thermal correction to Energy 0.276330 Eh
Thermal correction to Enthalpy 0.277275 Eh
Thermal correction to Gibbs Free Energy 0.192515 Eh
Sum of electronic and zero-point Energies -2360.658291 Eh
Sum of electronic and thermal Energies -2360.634024 Eh
Sum of electronic and thermal Enthalpies -2360.633080 Eh
Sum of electronic and thermal Free Energies -2360.717839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4629 4.6024 1.6718 6.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3682 -160.1003 -162.1835 11.4836 14.8594 2.8871

Report data Creative Commons License
This HTML file Creative Commons License