GENERAL INFO

Title: 000122195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92134
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: -2387.99263940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0411 8.1465 -2.6569 9.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5964 -160.9750 -165.7104 -5.2888 -15.3139 -0.9313

JOB |

Energies

Energy Value Units
SCF Done: -2387.99260824 Eh
Zero-point correction 0.256420 Eh
Thermal correction to Energy 0.283634 Eh
Thermal correction to Enthalpy 0.284578 Eh
Thermal correction to Gibbs Free Energy 0.198648 Eh
Sum of electronic and zero-point Energies -2387.736188 Eh
Sum of electronic and thermal Energies -2387.708975 Eh
Sum of electronic and thermal Enthalpies -2387.708030 Eh
Sum of electronic and thermal Free Energies -2387.793960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9577 -3.7163 -3.5507 9.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5949 -175.9617 -164.9136 6.5298 0.7472 -14.4962

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