GENERAL INFO

Title: 000093085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 O 3 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: -684.924069932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8078 1.0283 -1.2669 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6798 -56.7521 -48.6673 2.7778 1.0550 1.9012

JOB |

Energies

Energy Value Units
SCF Done: -684.924056392 Eh
Zero-point correction 0.100659 Eh
Thermal correction to Energy 0.110241 Eh
Thermal correction to Enthalpy 0.111185 Eh
Thermal correction to Gibbs Free Energy 0.066306 Eh
Sum of electronic and zero-point Energies -684.823397 Eh
Sum of electronic and thermal Energies -684.813815 Eh
Sum of electronic and thermal Enthalpies -684.812871 Eh
Sum of electronic and thermal Free Energies -684.857750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8305 -0.6710 1.4595 2.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7925 -54.8754 -50.9828 -1.2963 0.1661 4.3367

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