GENERAL INFO

Title: 000153442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 2 O 5 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: -1909.74516159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9911 -1.7140 -0.5094 2.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9922 -100.0066 -115.3593 -4.7980 11.4812 1.9733

JOB |

Energies

Energy Value Units
SCF Done: -1909.74513648 Eh
Zero-point correction 0.177717 Eh
Thermal correction to Energy 0.197532 Eh
Thermal correction to Enthalpy 0.198477 Eh
Thermal correction to Gibbs Free Energy 0.125178 Eh
Sum of electronic and zero-point Energies -1909.567419 Eh
Sum of electronic and thermal Energies -1909.547604 Eh
Sum of electronic and thermal Enthalpies -1909.546660 Eh
Sum of electronic and thermal Free Energies -1909.619958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1675 -1.5416 -0.2929 2.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7864 -98.4974 -116.2059 -2.9322 11.6159 -0.3969

Report data Creative Commons License
This HTML file Creative Commons License