GENERAL INFO

Title: 000257666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24O6P2
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: -1528.07390248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.0070 -7.3058 7.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6130 -123.5169 -142.0791 6.9072 -0.0358 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -1528.07395640 Eh
Zero-point correction 0.342343 Eh
Thermal correction to Energy 0.367956 Eh
Thermal correction to Enthalpy 0.368901 Eh
Thermal correction to Gibbs Free Energy 0.281512 Eh
Sum of electronic and zero-point Energies -1527.731614 Eh
Sum of electronic and thermal Energies -1527.706000 Eh
Sum of electronic and thermal Enthalpies -1527.705056 Eh
Sum of electronic and thermal Free Energies -1527.792444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0021 -7.3060 7.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4796 -121.6484 -142.6459 10.9903 -0.0150 0.0022

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