GENERAL INFO

Title: 000230671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.169752728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2237 2.5551 2.0613 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9887 -94.2010 -98.9656 -10.6597 -18.5417 1.6221

JOB |

Energies

Energy Value Units
SCF Done: -674.169716418 Eh
Zero-point correction 0.308168 Eh
Thermal correction to Energy 0.326351 Eh
Thermal correction to Enthalpy 0.327295 Eh
Thermal correction to Gibbs Free Energy 0.258079 Eh
Sum of electronic and zero-point Energies -673.861548 Eh
Sum of electronic and thermal Energies -673.843366 Eh
Sum of electronic and thermal Enthalpies -673.842421 Eh
Sum of electronic and thermal Free Energies -673.911638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2334 -2.8305 -1.6501 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3487 -95.6199 -96.7153 -21.2780 -3.5011 1.8901

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