GENERAL INFO

Title: 000040487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25647
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: -1207.63277661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6168 -2.0076 4.0796 4.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4632 -129.7423 -133.2102 2.0527 -0.6780 6.3824

JOB |

Energies

Energy Value Units
SCF Done: -1207.63273746 Eh
Zero-point correction 0.387790 Eh
Thermal correction to Energy 0.411483 Eh
Thermal correction to Enthalpy 0.412427 Eh
Thermal correction to Gibbs Free Energy 0.329706 Eh
Sum of electronic and zero-point Energies -1207.244948 Eh
Sum of electronic and thermal Energies -1207.221255 Eh
Sum of electronic and thermal Enthalpies -1207.220310 Eh
Sum of electronic and thermal Free Energies -1207.303032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4270 1.9896 4.1581 4.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7612 -129.7970 -133.5702 0.8658 0.9237 -6.5766

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