GENERAL INFO

Title: 000001523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 O 9 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: -1632.93059481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8827 2.4809 3.4076 5.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9815 -124.2949 -163.0228 9.4530 -4.4390 -15.4392

JOB |

Energies

Energy Value Units
SCF Done: -1632.93060470 Eh
Zero-point correction 0.325558 Eh
Thermal correction to Energy 0.353732 Eh
Thermal correction to Enthalpy 0.354677 Eh
Thermal correction to Gibbs Free Energy 0.264164 Eh
Sum of electronic and zero-point Energies -1632.605046 Eh
Sum of electronic and thermal Energies -1632.576872 Eh
Sum of electronic and thermal Enthalpies -1632.575928 Eh
Sum of electronic and thermal Free Energies -1632.666440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9126 2.3879 3.4483 5.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4842 -122.2847 -164.1171 9.1677 -4.4212 -13.2134

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