GENERAL INFO

Title: 000164773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -936.408652107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3238 -0.6371 -2.8587 2.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6450 -82.3682 -99.1230 -1.2952 -6.7323 -1.4876

JOB |

Energies

Energy Value Units
SCF Done: -936.408575870 Eh
Zero-point correction 0.257550 Eh
Thermal correction to Energy 0.274919 Eh
Thermal correction to Enthalpy 0.275863 Eh
Thermal correction to Gibbs Free Energy 0.209005 Eh
Sum of electronic and zero-point Energies -936.151026 Eh
Sum of electronic and thermal Energies -936.133657 Eh
Sum of electronic and thermal Enthalpies -936.132713 Eh
Sum of electronic and thermal Free Energies -936.199571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3121 0.4741 -2.8915 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5718 -82.0943 -99.5250 -1.3057 6.4184 0.1345

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