GENERAL INFO

Title: 000006133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 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: -2611.56261809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5654 -4.0701 4.4844 8.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1681 -197.5938 -196.3709 -32.5739 9.9840 -5.1272

JOB |

Energies

Energy Value Units
SCF Done: -2611.56253654 Eh
Zero-point correction 0.286124 Eh
Thermal correction to Energy 0.316551 Eh
Thermal correction to Enthalpy 0.317495 Eh
Thermal correction to Gibbs Free Energy 0.220796 Eh
Sum of electronic and zero-point Energies -2611.276412 Eh
Sum of electronic and thermal Energies -2611.245986 Eh
Sum of electronic and thermal Enthalpies -2611.245042 Eh
Sum of electronic and thermal Free Energies -2611.341741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3203 4.6254 -4.2938 8.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3974 -200.1275 -196.3029 32.5888 -5.9342 -5.6767

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