GENERAL INFO

Title: 000040298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.769910821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2550 3.1021 1.5303 3.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1882 -84.9398 -93.0490 11.6533 0.4196 2.2768

JOB |

Energies

Energy Value Units
SCF Done: -671.769896381 Eh
Zero-point correction 0.268005 Eh
Thermal correction to Energy 0.282971 Eh
Thermal correction to Enthalpy 0.283915 Eh
Thermal correction to Gibbs Free Energy 0.226696 Eh
Sum of electronic and zero-point Energies -671.501892 Eh
Sum of electronic and thermal Energies -671.486926 Eh
Sum of electronic and thermal Enthalpies -671.485982 Eh
Sum of electronic and thermal Free Energies -671.543201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2779 -3.2446 -1.1936 3.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3867 -84.1589 -93.6602 -11.6590 0.8311 1.0535

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