GENERAL INFO

Title: 000281206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25O6P
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: -1415.84409481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7609 0.5267 -6.2456 6.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8382 -124.2359 -147.2067 -2.5509 5.4997 -5.0278

JOB |

Energies

Energy Value Units
SCF Done: -1415.84392853 Eh
Zero-point correction 0.388203 Eh
Thermal correction to Energy 0.414767 Eh
Thermal correction to Enthalpy 0.415711 Eh
Thermal correction to Gibbs Free Energy 0.328211 Eh
Sum of electronic and zero-point Energies -1415.455725 Eh
Sum of electronic and thermal Energies -1415.429162 Eh
Sum of electronic and thermal Enthalpies -1415.428217 Eh
Sum of electronic and thermal Free Energies -1415.515717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 -1.3603 6.7126 6.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2623 -135.3567 -149.2097 2.0481 -3.0187 -0.2911

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