GENERAL INFO

Title: 000160811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: -1253.35036702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6125 -1.7407 1.6238 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4386 -74.1450 -78.5785 3.5541 3.9098 1.9185

JOB |

Energies

Energy Value Units
SCF Done: -1253.35039500 Eh
Zero-point correction 0.145681 Eh
Thermal correction to Energy 0.160892 Eh
Thermal correction to Enthalpy 0.161836 Eh
Thermal correction to Gibbs Free Energy 0.104627 Eh
Sum of electronic and zero-point Energies -1253.204714 Eh
Sum of electronic and thermal Energies -1253.189503 Eh
Sum of electronic and thermal Enthalpies -1253.188559 Eh
Sum of electronic and thermal Free Energies -1253.245768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7222 -1.3635 1.7330 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4982 -74.1547 -78.5721 4.2319 2.4873 1.2905

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