GENERAL INFO

Title: 000101091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1721.96352994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 2.1096 -0.0057 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2776 -138.7903 -161.6522 0.0364 4.3904 -0.0738

JOB |

Energies

Energy Value Units
SCF Done: -1721.96355570 Eh
Zero-point correction 0.439262 Eh
Thermal correction to Energy 0.465917 Eh
Thermal correction to Enthalpy 0.466861 Eh
Thermal correction to Gibbs Free Energy 0.381470 Eh
Sum of electronic and zero-point Energies -1721.524294 Eh
Sum of electronic and thermal Energies -1721.497639 Eh
Sum of electronic and thermal Enthalpies -1721.496695 Eh
Sum of electronic and thermal Free Energies -1721.582086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0423 -2.1093 0.0013 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8449 -138.6406 -161.0826 -0.0516 -4.3128 -0.0558

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