GENERAL INFO

Title: 000115790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -1680.14371231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0854 0.6803 -1.8645 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2583 -145.4205 -193.5882 0.4468 -14.5131 -3.8443

JOB |

Energies

Energy Value Units
SCF Done: -1680.14372324 Eh
Zero-point correction 0.492584 Eh
Thermal correction to Energy 0.527001 Eh
Thermal correction to Enthalpy 0.527945 Eh
Thermal correction to Gibbs Free Energy 0.422252 Eh
Sum of electronic and zero-point Energies -1679.651139 Eh
Sum of electronic and thermal Energies -1679.616723 Eh
Sum of electronic and thermal Enthalpies -1679.615778 Eh
Sum of electronic and thermal Free Energies -1679.721471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0693 0.2051 1.9906 2.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5138 -163.3897 -174.7180 4.7401 16.1208 -21.9061

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