GENERAL INFO

Title: 000234213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138189
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: -671.804487822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6674 -1.6196 -1.2004 3.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4712 -90.5228 -90.0809 7.3366 0.5289 -6.5939

JOB |

Energies

Energy Value Units
SCF Done: -671.804495059 Eh
Zero-point correction 0.266756 Eh
Thermal correction to Energy 0.283456 Eh
Thermal correction to Enthalpy 0.284400 Eh
Thermal correction to Gibbs Free Energy 0.218631 Eh
Sum of electronic and zero-point Energies -671.537740 Eh
Sum of electronic and thermal Energies -671.521039 Eh
Sum of electronic and thermal Enthalpies -671.520095 Eh
Sum of electronic and thermal Free Energies -671.585864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6710 -1.4674 -1.3743 3.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4301 -89.1318 -91.5334 7.4323 1.2129 -6.6342

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