GENERAL INFO

Title: 000103517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 1 O 3 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: -1207.61742047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0489 0.1061 4.7832 4.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1503 -117.6765 -136.2838 -1.2614 -2.7314 -7.8577

JOB |

Energies

Energy Value Units
SCF Done: -1207.61734800 Eh
Zero-point correction 0.386363 Eh
Thermal correction to Energy 0.409434 Eh
Thermal correction to Enthalpy 0.410378 Eh
Thermal correction to Gibbs Free Energy 0.330176 Eh
Sum of electronic and zero-point Energies -1207.230985 Eh
Sum of electronic and thermal Energies -1207.207914 Eh
Sum of electronic and thermal Enthalpies -1207.206970 Eh
Sum of electronic and thermal Free Energies -1207.287172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3066 0.1050 -4.7739 4.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9642 -117.9847 -136.0766 1.7917 -2.1908 6.8416

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