GENERAL INFO

Title: 000013370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -937.672145828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5626 2.2517 3.7359 4.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1399 -88.9823 -91.4118 3.9108 -2.0882 -11.8107

JOB |

Energies

Energy Value Units
SCF Done: -937.672149058 Eh
Zero-point correction 0.281047 Eh
Thermal correction to Energy 0.299492 Eh
Thermal correction to Enthalpy 0.300436 Eh
Thermal correction to Gibbs Free Energy 0.231259 Eh
Sum of electronic and zero-point Energies -937.391102 Eh
Sum of electronic and thermal Energies -937.372657 Eh
Sum of electronic and thermal Enthalpies -937.371713 Eh
Sum of electronic and thermal Free Energies -937.440890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5207 -2.3302 3.6936 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2728 -89.8750 -90.5944 3.8285 2.2373 12.1862

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