GENERAL INFO

Title: 000274493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO
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: -559.774499881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3785 3.3885 1.5353 3.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9371 -85.3393 -79.3650 2.2115 0.0950 -0.9725

JOB |

Energies

Energy Value Units
SCF Done: -559.774478812 Eh
Zero-point correction 0.280898 Eh
Thermal correction to Energy 0.294476 Eh
Thermal correction to Enthalpy 0.295420 Eh
Thermal correction to Gibbs Free Energy 0.240824 Eh
Sum of electronic and zero-point Energies -559.493581 Eh
Sum of electronic and thermal Energies -559.480003 Eh
Sum of electronic and thermal Enthalpies -559.479059 Eh
Sum of electronic and thermal Free Energies -559.533655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 3.6014 -0.9257 3.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9888 -85.7256 -79.1575 -1.8503 -0.3620 -0.1742

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