GENERAL INFO

Title: 000228821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142068
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: -671.815148454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2501 -1.0186 -0.4392 1.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4742 -84.3618 -87.3725 5.6023 7.3372 3.3089

JOB |

Energies

Energy Value Units
SCF Done: -671.815109188 Eh
Zero-point correction 0.266034 Eh
Thermal correction to Energy 0.282841 Eh
Thermal correction to Enthalpy 0.283785 Eh
Thermal correction to Gibbs Free Energy 0.219658 Eh
Sum of electronic and zero-point Energies -671.549076 Eh
Sum of electronic and thermal Energies -671.532268 Eh
Sum of electronic and thermal Enthalpies -671.531324 Eh
Sum of electronic and thermal Free Energies -671.595451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1395 1.0068 -0.6926 1.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4261 -87.3026 -85.3647 4.2092 -8.8026 -2.6021

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