GENERAL INFO

Title: 000156173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -1027.68002204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1825 1.5499 -1.3456 2.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6309 -91.7725 -102.6804 -0.7106 6.5432 7.2898

JOB |

Energies

Energy Value Units
SCF Done: -1027.67996870 Eh
Zero-point correction 0.249969 Eh
Thermal correction to Energy 0.268896 Eh
Thermal correction to Enthalpy 0.269840 Eh
Thermal correction to Gibbs Free Energy 0.200321 Eh
Sum of electronic and zero-point Energies -1027.430000 Eh
Sum of electronic and thermal Energies -1027.411073 Eh
Sum of electronic and thermal Enthalpies -1027.410128 Eh
Sum of electronic and thermal Free Energies -1027.479648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 1.6066 1.2868 2.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0077 -92.2835 -102.8110 1.8943 5.7084 -6.9830

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