GENERAL INFO

Title: 000088650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 7 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: -1446.23233196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3423 -5.9024 3.2748 7.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6754 -99.1178 -110.9014 -14.6243 -6.3222 2.0294

JOB |

Energies

Energy Value Units
SCF Done: -1446.23226843 Eh
Zero-point correction 0.234078 Eh
Thermal correction to Energy 0.254096 Eh
Thermal correction to Enthalpy 0.255040 Eh
Thermal correction to Gibbs Free Energy 0.180835 Eh
Sum of electronic and zero-point Energies -1445.998191 Eh
Sum of electronic and thermal Energies -1445.978172 Eh
Sum of electronic and thermal Enthalpies -1445.977228 Eh
Sum of electronic and thermal Free Energies -1446.051433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4795 6.3695 -2.8811 7.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6290 -103.1280 -111.8050 12.8809 6.8564 0.6505

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