GENERAL INFO

Title: 000287133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19O5P
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: -1108.75818359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6410 0.0974 -2.9639 4.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1165 -86.5675 -103.1507 3.1294 -1.2829 0.1498

JOB |

Energies

Energy Value Units
SCF Done: -1108.75809596 Eh
Zero-point correction 0.279560 Eh
Thermal correction to Energy 0.301665 Eh
Thermal correction to Enthalpy 0.302609 Eh
Thermal correction to Gibbs Free Energy 0.225095 Eh
Sum of electronic and zero-point Energies -1108.478536 Eh
Sum of electronic and thermal Energies -1108.456431 Eh
Sum of electronic and thermal Enthalpies -1108.455486 Eh
Sum of electronic and thermal Free Energies -1108.533001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8421 -0.3807 2.6729 4.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2336 -87.3581 -103.5394 -4.2626 1.6126 3.0864

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