GENERAL INFO

Title: 000229637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24NO4P
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: -1357.74168132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6307 -1.2870 -7.0288 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7668 -140.2434 -142.6541 1.3363 1.7073 2.8592

JOB |

Energies

Energy Value Units
SCF Done: -1357.74169135 Eh
Zero-point correction 0.381276 Eh
Thermal correction to Energy 0.406909 Eh
Thermal correction to Enthalpy 0.407853 Eh
Thermal correction to Gibbs Free Energy 0.321226 Eh
Sum of electronic and zero-point Energies -1357.360415 Eh
Sum of electronic and thermal Energies -1357.334783 Eh
Sum of electronic and thermal Enthalpies -1357.333838 Eh
Sum of electronic and thermal Free Energies -1357.420465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3546 2.4631 6.5994 7.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9113 -139.3598 -142.2227 -2.1984 -1.9175 2.4530

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