GENERAL INFO

Title: 000296101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O2
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: -729.395859287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0574 -1.1014 -0.2314 1.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9490 -97.9165 -96.3711 -0.1437 -0.5290 -0.4187

JOB |

Energies

Energy Value Units
SCF Done: -729.395904140 Eh
Zero-point correction 0.332111 Eh
Thermal correction to Energy 0.347561 Eh
Thermal correction to Enthalpy 0.348505 Eh
Thermal correction to Gibbs Free Energy 0.289552 Eh
Sum of electronic and zero-point Energies -729.063794 Eh
Sum of electronic and thermal Energies -729.048343 Eh
Sum of electronic and thermal Enthalpies -729.047399 Eh
Sum of electronic and thermal Free Energies -729.106352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0619 -1.0935 0.2476 1.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9788 -97.9967 -96.2635 -0.4037 -0.5755 0.2363

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