GENERAL INFO

Title: 000234754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O2
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: -611.774482617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 2.5845 -1.9498 3.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0324 -90.3382 -81.6875 0.0435 0.0248 -9.9795

JOB |

Energies

Energy Value Units
SCF Done: -611.774493502 Eh
Zero-point correction 0.244962 Eh
Thermal correction to Energy 0.259459 Eh
Thermal correction to Enthalpy 0.260403 Eh
Thermal correction to Gibbs Free Energy 0.203408 Eh
Sum of electronic and zero-point Energies -611.529531 Eh
Sum of electronic and thermal Energies -611.515035 Eh
Sum of electronic and thermal Enthalpies -611.514090 Eh
Sum of electronic and thermal Free Energies -611.571086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.6349 -1.8808 3.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0320 -89.8944 -82.3665 0.0020 -0.0012 10.0592

Report data Creative Commons License
This HTML file Creative Commons License