GENERAL INFO

Title: 000002749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70
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: -671.779526172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7705 -3.6676 1.2259 4.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1380 -89.4734 -91.7126 10.5905 -3.0170 0.4930

JOB |

Energies

Energy Value Units
SCF Done: -671.779558564 Eh
Zero-point correction 0.268910 Eh
Thermal correction to Energy 0.283095 Eh
Thermal correction to Enthalpy 0.284039 Eh
Thermal correction to Gibbs Free Energy 0.227745 Eh
Sum of electronic and zero-point Energies -671.510648 Eh
Sum of electronic and thermal Energies -671.496464 Eh
Sum of electronic and thermal Enthalpies -671.495519 Eh
Sum of electronic and thermal Free Energies -671.551814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6097 3.9655 0.3078 4.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8903 -91.0800 -91.2187 -11.6535 -1.3511 0.3318

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