GENERAL INFO

Title: 000281210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25O7P
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: -1376.84733067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9118 -1.2517 -3.2782 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6381 -116.3618 -142.9218 -10.6354 -6.3099 5.7394

JOB |

Energies

Energy Value Units
SCF Done: -1376.84729069 Eh
Zero-point correction 0.374628 Eh
Thermal correction to Energy 0.401009 Eh
Thermal correction to Enthalpy 0.401953 Eh
Thermal correction to Gibbs Free Energy 0.314154 Eh
Sum of electronic and zero-point Energies -1376.472662 Eh
Sum of electronic and thermal Energies -1376.446282 Eh
Sum of electronic and thermal Enthalpies -1376.445338 Eh
Sum of electronic and thermal Free Energies -1376.533137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4392 -0.1443 -3.1621 3.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5433 -124.8868 -143.7836 -3.0180 -6.2165 0.5178

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