GENERAL INFO

Title: 000276094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O6P2
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: -1682.66458644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 4.4455 -0.0033 4.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1912 -146.0243 -151.2881 -0.0003 -6.4828 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1682.66459899 Eh
Zero-point correction 0.410547 Eh
Thermal correction to Energy 0.439314 Eh
Thermal correction to Enthalpy 0.440258 Eh
Thermal correction to Gibbs Free Energy 0.349410 Eh
Sum of electronic and zero-point Energies -1682.254052 Eh
Sum of electronic and thermal Energies -1682.225285 Eh
Sum of electronic and thermal Enthalpies -1682.224341 Eh
Sum of electronic and thermal Free Energies -1682.315189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 4.4438 -0.0037 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4101 -146.1305 -148.0726 0.0005 -10.6030 -0.0004

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