GENERAL INFO

Title: 000216063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16O7P2
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: -1446.23699540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3663 2.8390 -2.2860 4.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3969 -128.3780 -102.8774 -15.6387 5.7902 4.4842

JOB |

Energies

Energy Value Units
SCF Done: -1446.23696148 Eh
Zero-point correction 0.234873 Eh
Thermal correction to Energy 0.255469 Eh
Thermal correction to Enthalpy 0.256413 Eh
Thermal correction to Gibbs Free Energy 0.181471 Eh
Sum of electronic and zero-point Energies -1446.002088 Eh
Sum of electronic and thermal Energies -1445.981493 Eh
Sum of electronic and thermal Enthalpies -1445.980548 Eh
Sum of electronic and thermal Free Energies -1446.055491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4310 3.5830 0.1031 4.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2744 -113.7836 -108.9292 -11.4228 -5.5315 -12.2830

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