GENERAL INFO

Title: 000078303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 6 P 2
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: -1758.80209477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 7.8765 -0.0035 7.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5523 -166.1861 -158.9390 -0.0155 11.1713 0.0226

JOB |

Energies

Energy Value Units
SCF Done: -1758.80200977 Eh
Zero-point correction 0.420926 Eh
Thermal correction to Energy 0.451749 Eh
Thermal correction to Enthalpy 0.452693 Eh
Thermal correction to Gibbs Free Energy 0.351353 Eh
Sum of electronic and zero-point Energies -1758.381084 Eh
Sum of electronic and thermal Energies -1758.350261 Eh
Sum of electronic and thermal Enthalpies -1758.349317 Eh
Sum of electronic and thermal Free Energies -1758.450657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 0.0031 7.8762 7.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5771 -159.9076 -165.5258 -9.5651 -0.0123 0.0060

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