GENERAL INFO

Title: 000195079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 15 P 3
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: -2387.98726826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8080 5.4795 3.2594 6.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1524 -170.7293 -171.1000 28.5237 -3.1275 -3.1926

JOB |

Energies

Energy Value Units
SCF Done: -2387.98720436 Eh
Zero-point correction 0.256194 Eh
Thermal correction to Energy 0.283869 Eh
Thermal correction to Enthalpy 0.284813 Eh
Thermal correction to Gibbs Free Energy 0.197655 Eh
Sum of electronic and zero-point Energies -2387.731010 Eh
Sum of electronic and thermal Energies -2387.703336 Eh
Sum of electronic and thermal Enthalpies -2387.702391 Eh
Sum of electronic and thermal Free Energies -2387.789550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2578 -4.7131 -2.8627 6.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0214 -147.3453 -169.8083 20.4811 -4.1466 -5.5950

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