GENERAL INFO

Title: 000155197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 O 4 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: -760.059449641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0775 0.0130 2.1388 2.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7062 -54.6048 -62.3355 -2.6948 9.6807 4.6138

JOB |

Energies

Energy Value Units
SCF Done: -760.059439502 Eh
Zero-point correction 0.103778 Eh
Thermal correction to Energy 0.115068 Eh
Thermal correction to Enthalpy 0.116012 Eh
Thermal correction to Gibbs Free Energy 0.065387 Eh
Sum of electronic and zero-point Energies -759.955661 Eh
Sum of electronic and thermal Energies -759.944371 Eh
Sum of electronic and thermal Enthalpies -759.943427 Eh
Sum of electronic and thermal Free Energies -759.994052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5418 1.1309 2.0405 2.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8511 -62.0402 -57.1503 -0.8319 -3.3545 -7.8415

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