GENERAL INFO

Title: 000081536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1486.44773023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.4108 -0.0008 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9611 -105.4312 -124.5347 0.0041 1.9171 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1486.44768108 Eh
Zero-point correction 0.274002 Eh
Thermal correction to Energy 0.294321 Eh
Thermal correction to Enthalpy 0.295265 Eh
Thermal correction to Gibbs Free Energy 0.220115 Eh
Sum of electronic and zero-point Energies -1486.173679 Eh
Sum of electronic and thermal Energies -1486.153360 Eh
Sum of electronic and thermal Enthalpies -1486.152416 Eh
Sum of electronic and thermal Free Energies -1486.227566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.4102 0.0020 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2718 -105.6483 -123.2285 -0.0063 4.9946 0.0058

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