GENERAL INFO

Title: 000169219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 13 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: -2576.58470495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2426 0.4582 -1.0202 8.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3532 -193.7324 -205.5240 43.8595 -16.0426 -2.6811

JOB |

Energies

Energy Value Units
SCF Done: -2576.58467555 Eh
Zero-point correction 0.316763 Eh
Thermal correction to Energy 0.346803 Eh
Thermal correction to Enthalpy 0.347747 Eh
Thermal correction to Gibbs Free Energy 0.253787 Eh
Sum of electronic and zero-point Energies -2576.267913 Eh
Sum of electronic and thermal Energies -2576.237873 Eh
Sum of electronic and thermal Enthalpies -2576.236929 Eh
Sum of electronic and thermal Free Energies -2576.330889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2522 0.2518 -1.0117 8.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3542 -195.9453 -203.0916 37.6188 -24.6887 -5.5015

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