GENERAL INFO

Title: 000193850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115753
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: -2728.32167321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3028 -3.2061 -4.2191 7.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5754 -243.3570 -229.0531 -14.9956 -19.8867 12.9771

JOB |

Energies

Energy Value Units
SCF Done: -2728.32172316 Eh
Zero-point correction 0.412613 Eh
Thermal correction to Energy 0.449876 Eh
Thermal correction to Enthalpy 0.450820 Eh
Thermal correction to Gibbs Free Energy 0.342850 Eh
Sum of electronic and zero-point Energies -2727.909110 Eh
Sum of electronic and thermal Energies -2727.871847 Eh
Sum of electronic and thermal Enthalpies -2727.870903 Eh
Sum of electronic and thermal Free Energies -2727.978873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4370 -6.7868 2.0460 7.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1709 -238.7136 -246.4102 8.8814 -9.5662 -7.1447

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