GENERAL INFO

Title: 000170449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102404
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: -835.241240536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8201 -2.2058 -0.8972 4.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5323 -63.7190 -67.4923 -5.1829 -0.4022 -1.9803

JOB |

Energies

Energy Value Units
SCF Done: -835.241250963 Eh
Zero-point correction 0.109922 Eh
Thermal correction to Energy 0.121260 Eh
Thermal correction to Enthalpy 0.122204 Eh
Thermal correction to Gibbs Free Energy 0.071997 Eh
Sum of electronic and zero-point Energies -835.131328 Eh
Sum of electronic and thermal Energies -835.119991 Eh
Sum of electronic and thermal Enthalpies -835.119047 Eh
Sum of electronic and thermal Free Energies -835.169254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7799 -1.4057 -1.9997 4.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2588 -63.6219 -68.0186 -2.4766 -3.5627 1.1277

Report data Creative Commons License
This HTML file Creative Commons License