GENERAL INFO

Title: 000241516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O
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: -537.734080263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -1.2236 -1.0530 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1424 -82.7704 -71.2252 6.1161 3.1403 3.0876

JOB |

Energies

Energy Value Units
SCF Done: -537.734055324 Eh
Zero-point correction 0.266546 Eh
Thermal correction to Energy 0.278458 Eh
Thermal correction to Enthalpy 0.279402 Eh
Thermal correction to Gibbs Free Energy 0.229165 Eh
Sum of electronic and zero-point Energies -537.467509 Eh
Sum of electronic and thermal Energies -537.455597 Eh
Sum of electronic and thermal Enthalpies -537.454653 Eh
Sum of electronic and thermal Free Energies -537.504890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 1.2386 1.0353 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0900 -82.7902 -71.3057 -6.0524 -3.0248 3.2210

Report data Creative Commons License
This HTML file Creative Commons License