GENERAL INFO

Title: 000105820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -836.397477265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 3.7691 -2.6684 4.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9684 -57.8055 -62.2411 3.1124 7.2597 7.0675

JOB |

Energies

Energy Value Units
SCF Done: -836.397487668 Eh
Zero-point correction 0.132292 Eh
Thermal correction to Energy 0.144868 Eh
Thermal correction to Enthalpy 0.145813 Eh
Thermal correction to Gibbs Free Energy 0.092036 Eh
Sum of electronic and zero-point Energies -836.265195 Eh
Sum of electronic and thermal Energies -836.252619 Eh
Sum of electronic and thermal Enthalpies -836.251675 Eh
Sum of electronic and thermal Free Energies -836.305451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 4.1016 2.3945 4.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9789 -58.4224 -60.5743 -1.2228 5.2454 -8.5489

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