GENERAL INFO

Title: 000077452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 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: -498.487431735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5471 2.4218 -0.2584 5.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7628 -65.4183 -69.1087 -8.2381 0.5250 -0.2401

JOB |

Energies

Energy Value Units
SCF Done: -498.487477902 Eh
Zero-point correction 0.233629 Eh
Thermal correction to Energy 0.246800 Eh
Thermal correction to Enthalpy 0.247744 Eh
Thermal correction to Gibbs Free Energy 0.192894 Eh
Sum of electronic and zero-point Energies -498.253849 Eh
Sum of electronic and thermal Energies -498.240678 Eh
Sum of electronic and thermal Enthalpies -498.239734 Eh
Sum of electronic and thermal Free Energies -498.294584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4275 2.6439 -0.1395 5.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3621 -66.2631 -69.1010 -8.8842 -0.3167 0.3417

Report data Creative Commons License
This HTML file Creative Commons License