GENERAL INFO

Title: 000216060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16O6P2
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: -1371.08167379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 5.5018 0.0000 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7251 -101.1422 -109.3598 0.0003 -19.6951 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1371.08167543 Eh
Zero-point correction 0.230617 Eh
Thermal correction to Energy 0.250436 Eh
Thermal correction to Enthalpy 0.251380 Eh
Thermal correction to Gibbs Free Energy 0.179591 Eh
Sum of electronic and zero-point Energies -1370.851059 Eh
Sum of electronic and thermal Energies -1370.831240 Eh
Sum of electronic and thermal Enthalpies -1370.830296 Eh
Sum of electronic and thermal Free Energies -1370.902084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.5018 0.0000 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8446 -100.5376 -109.2402 0.0001 -19.7361 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License