GENERAL INFO

Title: 000190643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114265
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: -1435.26610369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3515 1.7130 4.6511 6.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6750 -136.9570 -153.3202 6.0501 4.4854 0.8396

JOB |

Energies

Energy Value Units
SCF Done: -1435.26603296 Eh
Zero-point correction 0.427912 Eh
Thermal correction to Energy 0.456884 Eh
Thermal correction to Enthalpy 0.457828 Eh
Thermal correction to Gibbs Free Energy 0.363238 Eh
Sum of electronic and zero-point Energies -1434.838121 Eh
Sum of electronic and thermal Energies -1434.809149 Eh
Sum of electronic and thermal Enthalpies -1434.808205 Eh
Sum of electronic and thermal Free Energies -1434.902795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7305 -4.5946 0.0905 6.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0545 -146.6073 -145.3016 -8.3048 3.2954 -5.7105

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