GENERAL INFO

Title: 000241567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O2
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: -572.514474646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1296 3.5870 -1.2654 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1875 -75.8967 -71.3547 -3.3549 -3.1040 -2.3156

JOB |

Energies

Energy Value Units
SCF Done: -572.514509760 Eh
Zero-point correction 0.218849 Eh
Thermal correction to Energy 0.231092 Eh
Thermal correction to Enthalpy 0.232037 Eh
Thermal correction to Gibbs Free Energy 0.180379 Eh
Sum of electronic and zero-point Energies -572.295661 Eh
Sum of electronic and thermal Energies -572.283417 Eh
Sum of electronic and thermal Enthalpies -572.282473 Eh
Sum of electronic and thermal Free Energies -572.334131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2826 -3.3251 -1.5588 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0257 -76.6694 -71.2438 -3.6575 3.1872 2.2466

Report data Creative Commons License
This HTML file Creative Commons License