GENERAL INFO

Title: 000296258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26NO3P
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: -1169.61157670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 0.3493 -1.7954 1.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1285 -117.8286 -129.1103 0.6335 -2.1279 0.6447

JOB |

Energies

Energy Value Units
SCF Done: -1169.61127623 Eh
Zero-point correction 0.387970 Eh
Thermal correction to Energy 0.407514 Eh
Thermal correction to Enthalpy 0.408458 Eh
Thermal correction to Gibbs Free Energy 0.337316 Eh
Sum of electronic and zero-point Energies -1169.223306 Eh
Sum of electronic and thermal Energies -1169.203762 Eh
Sum of electronic and thermal Enthalpies -1169.202818 Eh
Sum of electronic and thermal Free Energies -1169.273960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 0.8188 -1.6399 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1163 -118.8293 -128.6248 1.6301 -0.7002 3.6786

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