GENERAL INFO

Title: 000244373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149280
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: -671.779607605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2726 -0.3658 -0.3291 0.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8065 -101.1753 -88.2496 -8.1152 1.6683 -3.4278

JOB |

Energies

Energy Value Units
SCF Done: -671.779615263 Eh
Zero-point correction 0.268875 Eh
Thermal correction to Energy 0.283779 Eh
Thermal correction to Enthalpy 0.284723 Eh
Thermal correction to Gibbs Free Energy 0.226302 Eh
Sum of electronic and zero-point Energies -671.510740 Eh
Sum of electronic and thermal Energies -671.495836 Eh
Sum of electronic and thermal Enthalpies -671.494892 Eh
Sum of electronic and thermal Free Energies -671.553313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -0.5040 -0.1066 0.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2424 -99.6662 -88.1855 -7.8038 5.6985 3.0684

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