GENERAL INFO

Title: 000071920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1163.05179732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5227 8.6863 -4.7952 13.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3806 -127.9536 -110.3815 3.4374 7.9481 9.9228

JOB |

Energies

Energy Value Units
SCF Done: -1163.05182351 Eh
Zero-point correction 0.296524 Eh
Thermal correction to Energy 0.315795 Eh
Thermal correction to Enthalpy 0.316739 Eh
Thermal correction to Gibbs Free Energy 0.249447 Eh
Sum of electronic and zero-point Energies -1162.755299 Eh
Sum of electronic and thermal Energies -1162.736029 Eh
Sum of electronic and thermal Enthalpies -1162.735084 Eh
Sum of electronic and thermal Free Energies -1162.802377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4267 8.5907 -2.5719 13.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9702 -131.1625 -106.4966 -6.7056 4.6236 -0.1776

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