GENERAL INFO

Title: 000102018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 O 9 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: -1478.76721212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5347 -2.3257 -2.5901 4.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5783 -98.1699 -104.3582 4.1370 -22.8159 -6.3277

JOB |

Energies

Energy Value Units
SCF Done: -1478.76722485 Eh
Zero-point correction 0.159161 Eh
Thermal correction to Energy 0.176066 Eh
Thermal correction to Enthalpy 0.177010 Eh
Thermal correction to Gibbs Free Energy 0.114525 Eh
Sum of electronic and zero-point Energies -1478.608064 Eh
Sum of electronic and thermal Energies -1478.591159 Eh
Sum of electronic and thermal Enthalpies -1478.590215 Eh
Sum of electronic and thermal Free Energies -1478.652700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0619 -1.3420 2.7144 4.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7176 -98.4268 -102.4109 -8.4089 -22.8441 2.6305

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