GENERAL INFO

Title: 000190639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1435.26328656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8952 3.7762 3.9752 6.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3280 -142.4018 -153.1030 9.1834 1.9775 -3.1608

JOB |

Energies

Energy Value Units
SCF Done: -1435.26320107 Eh
Zero-point correction 0.428082 Eh
Thermal correction to Energy 0.455021 Eh
Thermal correction to Enthalpy 0.455965 Eh
Thermal correction to Gibbs Free Energy 0.368228 Eh
Sum of electronic and zero-point Energies -1434.835120 Eh
Sum of electronic and thermal Energies -1434.808181 Eh
Sum of electronic and thermal Enthalpies -1434.807236 Eh
Sum of electronic and thermal Free Energies -1434.894973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4246 5.7635 -0.5332 6.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4341 -151.5590 -145.9726 -6.2399 -5.0469 4.8616

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