GENERAL INFO

Title: 000000683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 O 10 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: -1552.73808336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5563 -0.6693 -2.0943 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9089 -108.0277 -105.2828 -13.3941 -6.7091 -1.1186

JOB |

Energies

Energy Value Units
SCF Done: -1552.73806604 Eh
Zero-point correction 0.139373 Eh
Thermal correction to Energy 0.157400 Eh
Thermal correction to Enthalpy 0.158344 Eh
Thermal correction to Gibbs Free Energy 0.092632 Eh
Sum of electronic and zero-point Energies -1552.598693 Eh
Sum of electronic and thermal Energies -1552.580666 Eh
Sum of electronic and thermal Enthalpies -1552.579722 Eh
Sum of electronic and thermal Free Energies -1552.645434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4068 0.5105 2.3060 3.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9403 -107.0721 -106.2989 12.7283 7.2895 -1.6315

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