GENERAL INFO

Title: 000221814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.811295531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9645 -4.9216 0.1520 5.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4233 -87.5327 -93.2192 -2.5594 0.6397 0.3359

JOB |

Energies

Energy Value Units
SCF Done: -671.811289836 Eh
Zero-point correction 0.267268 Eh
Thermal correction to Energy 0.282503 Eh
Thermal correction to Enthalpy 0.283447 Eh
Thermal correction to Gibbs Free Energy 0.223726 Eh
Sum of electronic and zero-point Energies -671.544022 Eh
Sum of electronic and thermal Energies -671.528787 Eh
Sum of electronic and thermal Enthalpies -671.527843 Eh
Sum of electronic and thermal Free Energies -671.587564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9188 -4.9326 0.0045 5.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2596 -87.5520 -93.2032 2.1547 0.0087 0.0028

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