GENERAL INFO

Title: 000290117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N3O
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: -709.598808646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2268 -0.8147 -3.0333 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9109 -96.9194 -102.3784 -2.3014 -4.7159 -2.8355

JOB |

Energies

Energy Value Units
SCF Done: -709.598809878 Eh
Zero-point correction 0.343323 Eh
Thermal correction to Energy 0.360340 Eh
Thermal correction to Enthalpy 0.361284 Eh
Thermal correction to Gibbs Free Energy 0.298524 Eh
Sum of electronic and zero-point Energies -709.255487 Eh
Sum of electronic and thermal Energies -709.238470 Eh
Sum of electronic and thermal Enthalpies -709.237526 Eh
Sum of electronic and thermal Free Energies -709.300286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2574 0.8697 -3.0157 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9722 -96.6054 -102.8258 -2.6283 4.4467 2.5742

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