GENERAL INFO

Title: 000001074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1135
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: -1139.15211844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5124 -2.8366 -1.5747 4.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2497 -83.8037 -90.2715 -10.0122 3.6999 1.4076

JOB |

Energies

Energy Value Units
SCF Done: -1139.15208359 Eh
Zero-point correction 0.180236 Eh
Thermal correction to Energy 0.195709 Eh
Thermal correction to Enthalpy 0.196653 Eh
Thermal correction to Gibbs Free Energy 0.138395 Eh
Sum of electronic and zero-point Energies -1138.971848 Eh
Sum of electronic and thermal Energies -1138.956375 Eh
Sum of electronic and thermal Enthalpies -1138.955431 Eh
Sum of electronic and thermal Free Energies -1139.013689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6705 -1.5346 -1.0053 4.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6316 -95.4981 -89.2764 -15.4201 1.2668 0.5438

Report data Creative Commons License
This HTML file Creative Commons License