GENERAL INFO

Title: 000291961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O8P2
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: -1834.18275153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4305 4.0163 3.7456 7.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4229 -161.7859 -163.6705 17.9402 -3.7906 6.4320

JOB |

Energies

Energy Value Units
SCF Done: -1834.18256238 Eh
Zero-point correction 0.439022 Eh
Thermal correction to Energy 0.471243 Eh
Thermal correction to Enthalpy 0.472187 Eh
Thermal correction to Gibbs Free Energy 0.369529 Eh
Sum of electronic and zero-point Energies -1833.743540 Eh
Sum of electronic and thermal Energies -1833.711319 Eh
Sum of electronic and thermal Enthalpies -1833.710375 Eh
Sum of electronic and thermal Free Energies -1833.813034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2311 4.6899 -3.2088 7.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7982 -160.6122 -166.8719 -16.9043 -7.7723 -3.2449

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