GENERAL INFO

Title: 000071921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 1 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1163.45458668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9115 5.5327 -3.4196 8.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0352 -70.5068 -109.7315 -5.2430 -2.7804 2.8285

JOB |

Energies

Energy Value Units
SCF Done: -1163.45464195 Eh
Zero-point correction 0.307752 Eh
Thermal correction to Energy 0.328243 Eh
Thermal correction to Enthalpy 0.329188 Eh
Thermal correction to Gibbs Free Energy 0.257919 Eh
Sum of electronic and zero-point Energies -1163.146890 Eh
Sum of electronic and thermal Energies -1163.126399 Eh
Sum of electronic and thermal Enthalpies -1163.125454 Eh
Sum of electronic and thermal Free Energies -1163.196723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5606 -6.5563 -2.5573 8.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1673 -75.8273 -102.6113 -1.0425 1.0002 -13.0515

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