GENERAL INFO

Title: 000221810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.428130550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 3.5061 -0.0661 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4471 -75.1796 -81.6578 6.2440 0.2505 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -557.428121411 Eh
Zero-point correction 0.235008 Eh
Thermal correction to Energy 0.247148 Eh
Thermal correction to Enthalpy 0.248092 Eh
Thermal correction to Gibbs Free Energy 0.195847 Eh
Sum of electronic and zero-point Energies -557.193114 Eh
Sum of electronic and thermal Energies -557.180974 Eh
Sum of electronic and thermal Enthalpies -557.180029 Eh
Sum of electronic and thermal Free Energies -557.232274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1813 3.5093 0.0603 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2114 -75.3216 -81.6568 -5.6265 0.2816 -0.0048

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