GENERAL INFO

Title: 000190095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 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: -1050.85986738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7661 -4.9218 -3.4633 6.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8058 -104.1236 -102.5771 3.7352 -2.8893 -5.6638

JOB |

Energies

Energy Value Units
SCF Done: -1050.85978070 Eh
Zero-point correction 0.291802 Eh
Thermal correction to Energy 0.310030 Eh
Thermal correction to Enthalpy 0.310974 Eh
Thermal correction to Gibbs Free Energy 0.246332 Eh
Sum of electronic and zero-point Energies -1050.567979 Eh
Sum of electronic and thermal Energies -1050.549751 Eh
Sum of electronic and thermal Enthalpies -1050.548806 Eh
Sum of electronic and thermal Free Energies -1050.613449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5284 5.8828 -1.5465 6.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6602 -107.4914 -98.3703 1.9559 4.4686 2.4989

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