GENERAL INFO

Title: 000230429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -673.011220382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5045 -4.0297 -0.9412 4.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5936 -84.4926 -93.4398 -2.4719 -1.9219 1.6224

JOB |

Energies

Energy Value Units
SCF Done: -673.011197316 Eh
Zero-point correction 0.288513 Eh
Thermal correction to Energy 0.305434 Eh
Thermal correction to Enthalpy 0.306378 Eh
Thermal correction to Gibbs Free Energy 0.244484 Eh
Sum of electronic and zero-point Energies -672.722685 Eh
Sum of electronic and thermal Energies -672.705763 Eh
Sum of electronic and thermal Enthalpies -672.704819 Eh
Sum of electronic and thermal Free Energies -672.766713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6774 4.0877 0.4575 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5138 -81.0746 -93.8665 3.9066 1.0927 0.4480

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