GENERAL INFO

Title: 000190878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 2 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: -1300.94321676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3706 -0.0334 -1.3488 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6132 -134.7812 -140.6193 -3.2646 1.0277 5.2734

JOB |

Energies

Energy Value Units
SCF Done: -1300.94315075 Eh
Zero-point correction 0.412010 Eh
Thermal correction to Energy 0.435967 Eh
Thermal correction to Enthalpy 0.436911 Eh
Thermal correction to Gibbs Free Energy 0.354899 Eh
Sum of electronic and zero-point Energies -1300.531141 Eh
Sum of electronic and thermal Energies -1300.507184 Eh
Sum of electronic and thermal Enthalpies -1300.506240 Eh
Sum of electronic and thermal Free Energies -1300.588251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5255 0.7776 -1.0389 1.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0532 -131.4742 -144.1203 -2.0923 -1.6021 1.4392

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