GENERAL INFO

Title: 000152192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1600.81713258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2289 1.2879 -1.3110 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8907 -124.1945 -125.1675 2.6292 -0.4047 -2.0848

JOB |

Energies

Energy Value Units
SCF Done: -1600.81727640 Eh
Zero-point correction 0.297506 Eh
Thermal correction to Energy 0.322506 Eh
Thermal correction to Enthalpy 0.323450 Eh
Thermal correction to Gibbs Free Energy 0.241227 Eh
Sum of electronic and zero-point Energies -1600.519770 Eh
Sum of electronic and thermal Energies -1600.494770 Eh
Sum of electronic and thermal Enthalpies -1600.493826 Eh
Sum of electronic and thermal Free Energies -1600.576050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2197 1.1310 -1.4741 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8619 -124.4924 -124.6284 1.8202 -0.2496 -2.2830

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