GENERAL INFO

Title: 000281141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21O5P
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: -1148.02055993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 1.6042 -0.5305 1.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4352 -106.7790 -114.1368 1.5588 8.5750 -9.3706

JOB |

Energies

Energy Value Units
SCF Done: -1148.02051774 Eh
Zero-point correction 0.307686 Eh
Thermal correction to Energy 0.330578 Eh
Thermal correction to Enthalpy 0.331522 Eh
Thermal correction to Gibbs Free Energy 0.255652 Eh
Sum of electronic and zero-point Energies -1147.712831 Eh
Sum of electronic and thermal Energies -1147.689940 Eh
Sum of electronic and thermal Enthalpies -1147.688995 Eh
Sum of electronic and thermal Free Energies -1147.764866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 1.6128 0.5281 1.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6126 -106.3576 -115.2907 -1.2478 7.9614 8.9403

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