GENERAL INFO

Title: 000252757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl2N2O3P
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: -1910.49820591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3009 -0.3356 -1.2739 1.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0168 -133.7052 -114.1337 5.7379 1.0860 -13.3968

JOB |

Energies

Energy Value Units
SCF Done: -1910.49819631 Eh
Zero-point correction 0.260360 Eh
Thermal correction to Energy 0.279472 Eh
Thermal correction to Enthalpy 0.280416 Eh
Thermal correction to Gibbs Free Energy 0.209859 Eh
Sum of electronic and zero-point Energies -1910.237836 Eh
Sum of electronic and thermal Energies -1910.218725 Eh
Sum of electronic and thermal Enthalpies -1910.217780 Eh
Sum of electronic and thermal Free Energies -1910.288337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 0.1954 1.1711 1.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9679 -134.3441 -110.8128 -6.1266 -1.4737 -9.8665

Report data Creative Commons License
This HTML file Creative Commons License