GENERAL INFO

Title: 000143452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77930
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: -612.926384276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9683 2.3514 -0.7731 2.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4208 -82.6188 -79.2649 -2.0309 -3.8810 -1.0439

JOB |

Energies

Energy Value Units
SCF Done: -612.926387404 Eh
Zero-point correction 0.267970 Eh
Thermal correction to Energy 0.282270 Eh
Thermal correction to Enthalpy 0.283214 Eh
Thermal correction to Gibbs Free Energy 0.227174 Eh
Sum of electronic and zero-point Energies -612.658418 Eh
Sum of electronic and thermal Energies -612.644117 Eh
Sum of electronic and thermal Enthalpies -612.643173 Eh
Sum of electronic and thermal Free Energies -612.699213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9693 2.3654 0.7281 2.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3284 -82.5214 -79.3389 1.8586 -3.8924 1.1067

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