GENERAL INFO

Title: 000117097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 2 O 12 P 4
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: -2614.84383003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0562 -1.8016 -0.0386 2.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1344 -158.6168 -175.5963 29.0625 -12.0045 3.2852

JOB |

Energies

Energy Value Units
SCF Done: -2614.84352224 Eh
Zero-point correction 0.283795 Eh
Thermal correction to Energy 0.314060 Eh
Thermal correction to Enthalpy 0.315005 Eh
Thermal correction to Gibbs Free Energy 0.221442 Eh
Sum of electronic and zero-point Energies -2614.559728 Eh
Sum of electronic and thermal Energies -2614.529462 Eh
Sum of electronic and thermal Enthalpies -2614.528518 Eh
Sum of electronic and thermal Free Energies -2614.622080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2040 1.6079 -0.1917 2.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7156 -155.1929 -175.1594 27.1320 9.1146 -6.3628

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