GENERAL INFO

Title: 000225963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28NO5P
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: -1435.16854732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8530 1.4591 -0.6563 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4832 -136.1011 -158.8477 12.3571 -8.4147 2.4146

JOB |

Energies

Energy Value Units
SCF Done: -1435.16846009 Eh
Zero-point correction 0.429202 Eh
Thermal correction to Energy 0.456751 Eh
Thermal correction to Enthalpy 0.457695 Eh
Thermal correction to Gibbs Free Energy 0.367133 Eh
Sum of electronic and zero-point Energies -1434.739258 Eh
Sum of electronic and thermal Energies -1434.711709 Eh
Sum of electronic and thermal Enthalpies -1434.710765 Eh
Sum of electronic and thermal Free Energies -1434.801327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1819 3.9862 0.3555 4.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5755 -164.3005 -157.0315 -9.0135 -5.3288 -6.1773

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