GENERAL INFO

Title: 000119379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 2
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: -574.831455029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 0.1182 0.6526 0.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6451 -70.7042 -75.4741 0.4552 0.4871 9.2805

JOB |

Energies

Energy Value Units
SCF Done: -574.831439325 Eh
Zero-point correction 0.261723 Eh
Thermal correction to Energy 0.276192 Eh
Thermal correction to Enthalpy 0.277136 Eh
Thermal correction to Gibbs Free Energy 0.220033 Eh
Sum of electronic and zero-point Energies -574.569716 Eh
Sum of electronic and thermal Energies -574.555247 Eh
Sum of electronic and thermal Enthalpies -574.554303 Eh
Sum of electronic and thermal Free Energies -574.611407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2819 0.1615 0.6583 0.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5557 -69.9454 -76.1241 0.8653 0.6598 9.0246

Report data Creative Commons License
This HTML file Creative Commons License