GENERAL INFO

Title: 000186004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110745
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: -1552.72755314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2214 -0.3746 -2.5339 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9817 -100.2667 -98.5002 -17.2404 3.9007 11.3702

JOB |

Energies

Energy Value Units
SCF Done: -1552.72754938 Eh
Zero-point correction 0.140372 Eh
Thermal correction to Energy 0.158857 Eh
Thermal correction to Enthalpy 0.159801 Eh
Thermal correction to Gibbs Free Energy 0.092048 Eh
Sum of electronic and zero-point Energies -1552.587178 Eh
Sum of electronic and thermal Energies -1552.568692 Eh
Sum of electronic and thermal Enthalpies -1552.567748 Eh
Sum of electronic and thermal Free Energies -1552.635501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 -1.8687 1.9582 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7859 -87.5828 -107.9680 8.1728 12.6271 1.0355

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