GENERAL INFO

Title: 000134904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 O 5 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: -835.216182079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0020 1.0228 2.3657 3.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5601 -58.4966 -67.7900 -7.9313 6.9157 0.8226

JOB |

Energies

Energy Value Units
SCF Done: -835.216191398 Eh
Zero-point correction 0.108336 Eh
Thermal correction to Energy 0.119453 Eh
Thermal correction to Enthalpy 0.120397 Eh
Thermal correction to Gibbs Free Energy 0.070041 Eh
Sum of electronic and zero-point Energies -835.107855 Eh
Sum of electronic and thermal Energies -835.096739 Eh
Sum of electronic and thermal Enthalpies -835.095795 Eh
Sum of electronic and thermal Free Energies -835.146151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9430 -1.9894 -1.7080 3.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1892 -59.7180 -67.3991 4.4976 -8.6741 -2.8386

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