GENERAL INFO

Title: 000082589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 1 O 5 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: -1474.41955816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7951 -7.8228 -4.6336 9.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7907 -175.6699 -161.9455 -26.9419 -10.3065 10.3707

JOB |

Energies

Energy Value Units
SCF Done: -1474.41939562 Eh
Zero-point correction 0.456277 Eh
Thermal correction to Energy 0.485229 Eh
Thermal correction to Enthalpy 0.486173 Eh
Thermal correction to Gibbs Free Energy 0.390860 Eh
Sum of electronic and zero-point Energies -1473.963118 Eh
Sum of electronic and thermal Energies -1473.934167 Eh
Sum of electronic and thermal Enthalpies -1473.933223 Eh
Sum of electronic and thermal Free Energies -1474.028536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0888 -7.9757 -4.5940 9.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4652 -181.9134 -162.9514 -26.7642 -11.0047 8.0802

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