GENERAL INFO

Title: 000003856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 3 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: -1652.27074862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5036 4.7952 0.3165 6.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2510 -156.7821 -158.5845 2.7407 -7.9315 -12.7278

JOB |

Energies

Energy Value Units
SCF Done: -1652.27066611 Eh
Zero-point correction 0.366359 Eh
Thermal correction to Energy 0.395591 Eh
Thermal correction to Enthalpy 0.396535 Eh
Thermal correction to Gibbs Free Energy 0.304818 Eh
Sum of electronic and zero-point Energies -1651.904307 Eh
Sum of electronic and thermal Energies -1651.875075 Eh
Sum of electronic and thermal Enthalpies -1651.874131 Eh
Sum of electronic and thermal Free Energies -1651.965848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6211 5.4964 0.2293 6.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3605 -159.3677 -157.5935 -4.6743 -10.3321 11.1871

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