GENERAL INFO

Title: 000065403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 2
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: -612.864516888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8349 -1.3879 -1.0802 2.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8631 -79.1391 -79.0375 -10.0263 9.0632 0.6732

JOB |

Energies

Energy Value Units
SCF Done: -612.864412325 Eh
Zero-point correction 0.264452 Eh
Thermal correction to Energy 0.279580 Eh
Thermal correction to Enthalpy 0.280524 Eh
Thermal correction to Gibbs Free Energy 0.219655 Eh
Sum of electronic and zero-point Energies -612.599961 Eh
Sum of electronic and thermal Energies -612.584832 Eh
Sum of electronic and thermal Enthalpies -612.583888 Eh
Sum of electronic and thermal Free Energies -612.644757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8784 1.2315 -1.1898 2.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7724 -78.4630 -78.9980 -11.0906 -8.2237 -0.2178

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