GENERAL INFO

Title: 000180621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: -558.581707042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 0.5372 -0.6077 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2140 -73.6361 -84.5723 -1.4868 -0.8114 -3.6792

JOB |

Energies

Energy Value Units
SCF Done: -558.581721235 Eh
Zero-point correction 0.255761 Eh
Thermal correction to Energy 0.270916 Eh
Thermal correction to Enthalpy 0.271860 Eh
Thermal correction to Gibbs Free Energy 0.211538 Eh
Sum of electronic and zero-point Energies -558.325960 Eh
Sum of electronic and thermal Energies -558.310806 Eh
Sum of electronic and thermal Enthalpies -558.309861 Eh
Sum of electronic and thermal Free Energies -558.370184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5526 0.5516 0.5810 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7323 -73.3879 -84.8751 1.2710 -1.0014 3.1800

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