GENERAL INFO

Title: 000125136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 3 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: -1842.82809433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5565 -1.1833 -0.6553 4.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3909 -192.2680 -180.6192 5.3364 -12.1302 -4.2270

JOB |

Energies

Energy Value Units
SCF Done: -1842.82806911 Eh
Zero-point correction 0.412940 Eh
Thermal correction to Energy 0.444521 Eh
Thermal correction to Enthalpy 0.445465 Eh
Thermal correction to Gibbs Free Energy 0.344480 Eh
Sum of electronic and zero-point Energies -1842.415129 Eh
Sum of electronic and thermal Energies -1842.383548 Eh
Sum of electronic and thermal Enthalpies -1842.382604 Eh
Sum of electronic and thermal Free Energies -1842.483589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5241 -1.3559 0.5346 4.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1843 -192.6569 -179.8160 -4.8409 -11.6751 4.2697

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