GENERAL INFO

Title: 000271878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171684
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: -572.516695627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0943 -0.4005 -0.0655 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4365 -87.0746 -71.4223 -7.8772 -0.7246 -2.3665

JOB |

Energies

Energy Value Units
SCF Done: -572.516722072 Eh
Zero-point correction 0.217156 Eh
Thermal correction to Energy 0.230243 Eh
Thermal correction to Enthalpy 0.231187 Eh
Thermal correction to Gibbs Free Energy 0.177390 Eh
Sum of electronic and zero-point Energies -572.299566 Eh
Sum of electronic and thermal Energies -572.286479 Eh
Sum of electronic and thermal Enthalpies -572.285535 Eh
Sum of electronic and thermal Free Energies -572.339332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0907 0.4331 0.0511 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8017 -87.3037 -71.0901 7.9510 -0.2108 -0.3571

Report data Creative Commons License
This HTML file Creative Commons License