GENERAL INFO

Title: 000074188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -761.280232996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1384 2.4032 -0.1037 2.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0983 -62.0738 -49.9952 8.5155 -0.2599 0.4582

JOB |

Energies

Energy Value Units
SCF Done: -761.280208755 Eh
Zero-point correction 0.127414 Eh
Thermal correction to Energy 0.138168 Eh
Thermal correction to Enthalpy 0.139112 Eh
Thermal correction to Gibbs Free Energy 0.090262 Eh
Sum of electronic and zero-point Energies -761.152795 Eh
Sum of electronic and thermal Energies -761.142041 Eh
Sum of electronic and thermal Enthalpies -761.141097 Eh
Sum of electronic and thermal Free Energies -761.189946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0770 -2.4194 0.2626 2.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2754 -62.8639 -50.1147 -7.8259 0.7394 1.3286

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