GENERAL INFO

Title: 000001005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -909.165117988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 -1.3967 1.7949 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7535 -57.5202 -64.6343 3.9467 7.8142 3.6306

JOB |

Energies

Energy Value Units
SCF Done: -909.165149110 Eh
Zero-point correction 0.090195 Eh
Thermal correction to Energy 0.102070 Eh
Thermal correction to Enthalpy 0.103015 Eh
Thermal correction to Gibbs Free Energy 0.051030 Eh
Sum of electronic and zero-point Energies -909.074954 Eh
Sum of electronic and thermal Energies -909.063079 Eh
Sum of electronic and thermal Enthalpies -909.062135 Eh
Sum of electronic and thermal Free Energies -909.114119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6567 -1.5572 1.6418 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9843 -58.5257 -63.9628 4.1276 7.9821 3.9307

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