GENERAL INFO

Title: 000265369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166677
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: -559.713762807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8406 -1.7052 0.1657 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0015 -85.2111 -80.8595 -6.1236 2.5804 2.8630

JOB |

Energies

Energy Value Units
SCF Done: -559.713721266 Eh
Zero-point correction 0.274780 Eh
Thermal correction to Energy 0.288988 Eh
Thermal correction to Enthalpy 0.289932 Eh
Thermal correction to Gibbs Free Energy 0.233915 Eh
Sum of electronic and zero-point Energies -559.438941 Eh
Sum of electronic and thermal Energies -559.424733 Eh
Sum of electronic and thermal Enthalpies -559.423789 Eh
Sum of electronic and thermal Free Energies -559.479806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8378 -1.6509 0.4624 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1786 -86.3403 -79.5624 6.8251 0.5471 -0.2305

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