GENERAL INFO

Title: 000114003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 O 1
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: -746.445186225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1432 -1.2420 -2.6444 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1051 -96.0173 -105.0295 -9.0051 -1.4285 -0.4458

JOB |

Energies

Energy Value Units
SCF Done: -746.445183105 Eh
Zero-point correction 0.326483 Eh
Thermal correction to Energy 0.344617 Eh
Thermal correction to Enthalpy 0.345561 Eh
Thermal correction to Gibbs Free Energy 0.279106 Eh
Sum of electronic and zero-point Energies -746.118700 Eh
Sum of electronic and thermal Energies -746.100567 Eh
Sum of electronic and thermal Enthalpies -746.099622 Eh
Sum of electronic and thermal Free Energies -746.166077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1603 1.1975 2.6510 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8122 -95.7323 -105.2674 9.2776 1.7851 -0.4816

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