GENERAL INFO

Title: 000174831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 12 O 12 P 4
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: -2387.76773205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -1.9990 0.0500 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4652 -143.2697 -143.1288 0.1769 8.1522 0.0408

JOB |

Energies

Energy Value Units
SCF Done: -2387.76765003 Eh
Zero-point correction 0.192657 Eh
Thermal correction to Energy 0.217499 Eh
Thermal correction to Enthalpy 0.218444 Eh
Thermal correction to Gibbs Free Energy 0.139328 Eh
Sum of electronic and zero-point Energies -2387.574993 Eh
Sum of electronic and thermal Energies -2387.550151 Eh
Sum of electronic and thermal Enthalpies -2387.549206 Eh
Sum of electronic and thermal Free Energies -2387.628322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 -1.9994 0.0208 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9758 -143.1736 -143.6201 0.0650 8.2089 0.0179

Report data Creative Commons License
This HTML file Creative Commons License