GENERAL INFO

Title: 000276046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172902
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: -559.810985033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0412 3.1065 2.0794 3.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8838 -83.8928 -80.8456 3.3492 2.7974 -2.3019

JOB |

Energies

Energy Value Units
SCF Done: -559.810958619 Eh
Zero-point correction 0.282605 Eh
Thermal correction to Energy 0.296026 Eh
Thermal correction to Enthalpy 0.296970 Eh
Thermal correction to Gibbs Free Energy 0.241533 Eh
Sum of electronic and zero-point Energies -559.528354 Eh
Sum of electronic and thermal Energies -559.514933 Eh
Sum of electronic and thermal Enthalpies -559.513988 Eh
Sum of electronic and thermal Free Energies -559.569425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0878 3.7327 0.1904 3.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8119 -85.5691 -79.6312 3.8386 0.7828 -0.0460

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