GENERAL INFO

Title: 000281201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21O5P
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: -1109.99244592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0121 0.1754 -4.2442 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2031 -106.6547 -110.9415 -3.6241 6.0024 1.2353

JOB |

Energies

Energy Value Units
SCF Done: -1109.99250225 Eh
Zero-point correction 0.305741 Eh
Thermal correction to Energy 0.327231 Eh
Thermal correction to Enthalpy 0.328175 Eh
Thermal correction to Gibbs Free Energy 0.250645 Eh
Sum of electronic and zero-point Energies -1109.686761 Eh
Sum of electronic and thermal Energies -1109.665271 Eh
Sum of electronic and thermal Enthalpies -1109.664327 Eh
Sum of electronic and thermal Free Energies -1109.741857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1245 0.4976 -4.1900 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9685 -106.0932 -112.5780 -5.7755 6.4006 0.5367

Report data Creative Commons License
This HTML file Creative Commons License