GENERAL INFO

Title: 000217648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133669
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: -1109.99745766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8456 0.9419 -1.1190 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9667 -105.1147 -102.6005 -0.7857 2.7283 -1.2068

JOB |

Energies

Energy Value Units
SCF Done: -1109.99737426 Eh
Zero-point correction 0.305831 Eh
Thermal correction to Energy 0.327211 Eh
Thermal correction to Enthalpy 0.328155 Eh
Thermal correction to Gibbs Free Energy 0.251444 Eh
Sum of electronic and zero-point Energies -1109.691543 Eh
Sum of electronic and thermal Energies -1109.670164 Eh
Sum of electronic and thermal Enthalpies -1109.669219 Eh
Sum of electronic and thermal Free Energies -1109.745930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3155 -0.6574 -0.8337 1.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6982 -101.6403 -103.2264 -4.9229 -2.4398 2.6991

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