GENERAL INFO

Title: 000212792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.810428100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2126 -0.3932 2.0199 2.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0650 -87.5392 -84.3199 -0.2835 5.4566 -1.2106

JOB |

Energies

Energy Value Units
SCF Done: -597.810420882 Eh
Zero-point correction 0.284623 Eh
Thermal correction to Energy 0.300199 Eh
Thermal correction to Enthalpy 0.301143 Eh
Thermal correction to Gibbs Free Energy 0.240523 Eh
Sum of electronic and zero-point Energies -597.525797 Eh
Sum of electronic and thermal Energies -597.510222 Eh
Sum of electronic and thermal Enthalpies -597.509278 Eh
Sum of electronic and thermal Free Energies -597.569898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2159 -0.3487 -2.0277 2.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0124 -87.5804 -84.5116 0.0807 5.6773 1.1075

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