GENERAL INFO

Title: 000180693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1396.01698597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8899 0.6196 -1.9358 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8616 -128.8884 -137.9569 4.1561 -6.3020 0.2644

JOB |

Energies

Energy Value Units
SCF Done: -1396.01683330 Eh
Zero-point correction 0.399494 Eh
Thermal correction to Energy 0.426691 Eh
Thermal correction to Enthalpy 0.427635 Eh
Thermal correction to Gibbs Free Energy 0.340354 Eh
Sum of electronic and zero-point Energies -1395.617340 Eh
Sum of electronic and thermal Energies -1395.590143 Eh
Sum of electronic and thermal Enthalpies -1395.589198 Eh
Sum of electronic and thermal Free Energies -1395.676479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 1.4029 1.6020 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8668 -136.0631 -136.1878 -12.0213 6.0654 -0.0047

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