GENERAL INFO

Title: 000116437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1012.77897579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0406 -0.5661 1.8586 2.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2879 -78.3737 -104.1149 -3.2458 -6.3252 -0.5084

JOB |

Energies

Energy Value Units
SCF Done: -1012.77898204 Eh
Zero-point correction 0.283460 Eh
Thermal correction to Energy 0.303285 Eh
Thermal correction to Enthalpy 0.304229 Eh
Thermal correction to Gibbs Free Energy 0.230406 Eh
Sum of electronic and zero-point Energies -1012.495522 Eh
Sum of electronic and thermal Energies -1012.475697 Eh
Sum of electronic and thermal Enthalpies -1012.474753 Eh
Sum of electronic and thermal Free Energies -1012.548576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0231 0.5152 -1.8922 2.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0039 -78.5389 -104.1211 3.4440 5.9636 -0.7514

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