GENERAL INFO

Title: 000184737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 18 P 2
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: -2728.33409030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3527 -1.9822 -6.1820 9.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7653 -248.8827 -235.0226 -3.9620 12.0885 27.6669

JOB |

Energies

Energy Value Units
SCF Done: -2728.33413192 Eh
Zero-point correction 0.413297 Eh
Thermal correction to Energy 0.450382 Eh
Thermal correction to Enthalpy 0.451326 Eh
Thermal correction to Gibbs Free Energy 0.344922 Eh
Sum of electronic and zero-point Energies -2727.920835 Eh
Sum of electronic and thermal Energies -2727.883750 Eh
Sum of electronic and thermal Enthalpies -2727.882806 Eh
Sum of electronic and thermal Free Energies -2727.989210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0387 1.6782 7.3685 9.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7199 -255.2854 -226.4625 16.9071 -14.4408 21.7377

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