GENERAL INFO

Title: 000000850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 8 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: -1139.14308476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1173 1.9090 1.8792 4.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6987 -100.6733 -83.0784 -9.2724 -1.5377 -5.4545

JOB |

Energies

Energy Value Units
SCF Done: -1139.14310873 Eh
Zero-point correction 0.176535 Eh
Thermal correction to Energy 0.193984 Eh
Thermal correction to Enthalpy 0.194928 Eh
Thermal correction to Gibbs Free Energy 0.129525 Eh
Sum of electronic and zero-point Energies -1138.966574 Eh
Sum of electronic and thermal Energies -1138.949125 Eh
Sum of electronic and thermal Enthalpies -1138.948181 Eh
Sum of electronic and thermal Free Energies -1139.013584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1937 2.1325 1.4637 4.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5694 -102.1180 -81.7730 -8.6987 0.3336 -2.2871

Report data Creative Commons License
This HTML file Creative Commons License