GENERAL INFO

Title: 000192751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 16 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: -2579.21877225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9061 10.9473 8.6277 14.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1545 -232.6818 -252.9360 9.3072 -4.2377 -12.8438

JOB |

Energies

Energy Value Units
SCF Done: -2579.21860248 Eh
Zero-point correction 0.427507 Eh
Thermal correction to Energy 0.463804 Eh
Thermal correction to Enthalpy 0.464749 Eh
Thermal correction to Gibbs Free Energy 0.357360 Eh
Sum of electronic and zero-point Energies -2578.791096 Eh
Sum of electronic and thermal Energies -2578.754798 Eh
Sum of electronic and thermal Enthalpies -2578.753854 Eh
Sum of electronic and thermal Free Energies -2578.861243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7769 -0.0873 4.4364 14.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0106 -248.4283 -230.6417 0.1342 -12.6513 3.5029

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