GENERAL INFO

Title: 000226917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.678421423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2410 -0.9766 -3.2918 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7285 -80.7821 -90.6356 3.2199 1.6657 2.5521

JOB |

Energies

Energy Value Units
SCF Done: -596.678455081 Eh
Zero-point correction 0.262881 Eh
Thermal correction to Energy 0.278011 Eh
Thermal correction to Enthalpy 0.278955 Eh
Thermal correction to Gibbs Free Energy 0.219513 Eh
Sum of electronic and zero-point Energies -596.415574 Eh
Sum of electronic and thermal Energies -596.400444 Eh
Sum of electronic and thermal Enthalpies -596.399500 Eh
Sum of electronic and thermal Free Energies -596.458942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4467 -2.0173 -2.7531 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2777 -80.3389 -91.5550 2.5867 -0.3121 -1.0508

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