GENERAL INFO

Title: 000281332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175921
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: -671.794432237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5500 -1.2258 2.5733 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6582 -83.1520 -96.5797 -2.7609 -7.8390 1.0301

JOB |

Energies

Energy Value Units
SCF Done: -671.794419202 Eh
Zero-point correction 0.266978 Eh
Thermal correction to Energy 0.283323 Eh
Thermal correction to Enthalpy 0.284267 Eh
Thermal correction to Gibbs Free Energy 0.219605 Eh
Sum of electronic and zero-point Energies -671.527441 Eh
Sum of electronic and thermal Energies -671.511097 Eh
Sum of electronic and thermal Enthalpies -671.510152 Eh
Sum of electronic and thermal Free Energies -671.574814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0941 0.1778 2.8959 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7896 -86.1758 -91.5031 -6.3128 6.6105 4.1089

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