GENERAL INFO

Title: 000025419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 Cl 2 O 6 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: -2093.57646981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0605 3.1981 -0.0325 3.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4240 -89.2593 -85.8230 0.5240 12.0028 -0.1119

JOB |

Energies

Energy Value Units
SCF Done: -2093.57652125 Eh
Zero-point correction 0.071759 Eh
Thermal correction to Energy 0.085729 Eh
Thermal correction to Enthalpy 0.086674 Eh
Thermal correction to Gibbs Free Energy 0.031686 Eh
Sum of electronic and zero-point Energies -2093.504762 Eh
Sum of electronic and thermal Energies -2093.490792 Eh
Sum of electronic and thermal Enthalpies -2093.489848 Eh
Sum of electronic and thermal Free Energies -2093.544835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 -3.1983 0.0428 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1220 -88.4616 -87.1338 -0.1957 -13.3621 0.0539

Report data Creative Commons License
This HTML file Creative Commons License