GENERAL INFO

Title: 000262610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N3O2
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: -784.628056933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9591 -3.5989 -1.4030 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7266 -103.2955 -103.3513 -17.5699 -2.0593 -5.4966

JOB |

Energies

Energy Value Units
SCF Done: -784.628071799 Eh
Zero-point correction 0.344327 Eh
Thermal correction to Energy 0.362427 Eh
Thermal correction to Enthalpy 0.363371 Eh
Thermal correction to Gibbs Free Energy 0.298249 Eh
Sum of electronic and zero-point Energies -784.283745 Eh
Sum of electronic and thermal Energies -784.265645 Eh
Sum of electronic and thermal Enthalpies -784.264701 Eh
Sum of electronic and thermal Free Energies -784.329822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9050 3.4937 -1.7721 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3883 -103.1199 -104.6177 -17.7612 4.0194 5.5489

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