GENERAL INFO

Title: 000284225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192387
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: -597.830902420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0509 2.5275 -0.4845 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7471 -86.4052 -88.6229 2.4266 1.3533 0.4373

JOB |

Energies

Energy Value Units
SCF Done: -597.830874568 Eh
Zero-point correction 0.283372 Eh
Thermal correction to Energy 0.299332 Eh
Thermal correction to Enthalpy 0.300277 Eh
Thermal correction to Gibbs Free Energy 0.241498 Eh
Sum of electronic and zero-point Energies -597.547503 Eh
Sum of electronic and thermal Energies -597.531542 Eh
Sum of electronic and thermal Enthalpies -597.530598 Eh
Sum of electronic and thermal Free Energies -597.589376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0622 -2.5152 -0.5426 2.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5205 -86.7694 -88.7978 2.3072 -0.1475 -0.3043

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