GENERAL INFO

Title: 000108950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 2 O 3
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: -651.119919236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3331 0.2900 -1.7763 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0181 -84.1306 -80.0055 -11.4125 7.6307 -10.6556

JOB |

Energies

Energy Value Units
SCF Done: -651.119890182 Eh
Zero-point correction 0.286215 Eh
Thermal correction to Energy 0.303655 Eh
Thermal correction to Enthalpy 0.304599 Eh
Thermal correction to Gibbs Free Energy 0.238209 Eh
Sum of electronic and zero-point Energies -650.833675 Eh
Sum of electronic and thermal Energies -650.816235 Eh
Sum of electronic and thermal Enthalpies -650.815291 Eh
Sum of electronic and thermal Free Energies -650.881681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3214 -0.1951 1.7974 2.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2889 -85.5182 -79.4020 10.9400 -8.2870 -10.3499

Report data Creative Commons License
This HTML file Creative Commons License