GENERAL INFO

Title: 000188354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 14 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: -2654.17229099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4355 -0.8815 -1.4554 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3595 -219.3474 -195.6977 8.2794 21.4308 2.7440

JOB |

Energies

Energy Value Units
SCF Done: -2654.17231052 Eh
Zero-point correction 0.363971 Eh
Thermal correction to Energy 0.398435 Eh
Thermal correction to Enthalpy 0.399379 Eh
Thermal correction to Gibbs Free Energy 0.297188 Eh
Sum of electronic and zero-point Energies -2653.808339 Eh
Sum of electronic and thermal Energies -2653.773875 Eh
Sum of electronic and thermal Enthalpies -2653.772931 Eh
Sum of electronic and thermal Free Energies -2653.875122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5316 -0.8185 -1.3213 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9141 -219.2057 -193.8818 7.7738 19.1490 3.3154

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