GENERAL INFO

Title: 000256579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24NO5P
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: -1432.89285340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1882 -2.3072 -2.7053 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5061 -154.6178 -159.6190 1.0467 -27.1292 -7.3366

JOB |

Energies

Energy Value Units
SCF Done: -1432.89265694 Eh
Zero-point correction 0.386333 Eh
Thermal correction to Energy 0.412292 Eh
Thermal correction to Enthalpy 0.413237 Eh
Thermal correction to Gibbs Free Energy 0.324331 Eh
Sum of electronic and zero-point Energies -1432.506324 Eh
Sum of electronic and thermal Energies -1432.480365 Eh
Sum of electronic and thermal Enthalpies -1432.479420 Eh
Sum of electronic and thermal Free Energies -1432.568326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2115 2.5919 2.4124 4.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4540 -156.1729 -158.7495 2.0762 25.2626 -7.1404

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