GENERAL INFO

Title: 000281208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27O7P
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: -1416.09948474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2370 -0.8772 0.3029 1.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6425 -137.2661 -134.3881 -4.1646 2.6907 -4.9723

JOB |

Energies

Energy Value Units
SCF Done: -1416.09948892 Eh
Zero-point correction 0.402377 Eh
Thermal correction to Energy 0.431243 Eh
Thermal correction to Enthalpy 0.432188 Eh
Thermal correction to Gibbs Free Energy 0.334434 Eh
Sum of electronic and zero-point Energies -1415.697112 Eh
Sum of electronic and thermal Energies -1415.668245 Eh
Sum of electronic and thermal Enthalpies -1415.667301 Eh
Sum of electronic and thermal Free Energies -1415.765055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4032 0.5905 0.2711 1.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2401 -136.2783 -136.1438 0.2728 3.8068 -4.4345

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