GENERAL INFO

Title: 000126428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 2 O 8 P 1
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: -1714.65586111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 6.0277 4.6722 7.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9061 -93.7361 -176.8060 -16.1563 -8.3709 15.4150

JOB |

Energies

Energy Value Units
SCF Done: -1714.65601402 Eh
Zero-point correction 0.437805 Eh
Thermal correction to Energy 0.468287 Eh
Thermal correction to Enthalpy 0.469231 Eh
Thermal correction to Gibbs Free Energy 0.374531 Eh
Sum of electronic and zero-point Energies -1714.218209 Eh
Sum of electronic and thermal Energies -1714.187727 Eh
Sum of electronic and thermal Enthalpies -1714.186783 Eh
Sum of electronic and thermal Free Energies -1714.281483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0748 1.2033 -2.6051 7.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5114 -198.2435 -180.6602 -6.7931 10.9511 -0.5996

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