GENERAL INFO

Title: 000002526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 O 6 P 1
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: -911.553217905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0698 2.3151 -1.9201 3.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1368 -70.7089 -59.7902 -10.0601 4.4284 -2.5784

JOB |

Energies

Energy Value Units
SCF Done: -911.553189986 Eh
Zero-point correction 0.135909 Eh
Thermal correction to Energy 0.148452 Eh
Thermal correction to Enthalpy 0.149397 Eh
Thermal correction to Gibbs Free Energy 0.097098 Eh
Sum of electronic and zero-point Energies -911.417281 Eh
Sum of electronic and thermal Energies -911.404738 Eh
Sum of electronic and thermal Enthalpies -911.403793 Eh
Sum of electronic and thermal Free Energies -911.456092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5497 -2.8819 1.6202 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2746 -72.9902 -60.9518 10.5022 -3.7097 -3.3571

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