GENERAL INFO

Title: 000128061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 4 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: -1181.02517576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3966 -12.3178 -1.2997 14.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6592 -130.6577 -118.2380 -16.7484 -0.6787 0.2187

JOB |

Energies

Energy Value Units
SCF Done: -1181.02514020 Eh
Zero-point correction 0.298271 Eh
Thermal correction to Energy 0.318440 Eh
Thermal correction to Enthalpy 0.319384 Eh
Thermal correction to Gibbs Free Energy 0.248544 Eh
Sum of electronic and zero-point Energies -1180.726869 Eh
Sum of electronic and thermal Energies -1180.706701 Eh
Sum of electronic and thermal Enthalpies -1180.705756 Eh
Sum of electronic and thermal Free Energies -1180.776597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2453 -12.2624 2.3630 14.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8589 -124.8429 -119.6818 -13.2728 0.3538 3.6435

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