GENERAL INFO

Title: 000048371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30446
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: -671.796169955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2976 -5.0123 0.3427 5.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7197 -94.5833 -89.1326 5.5966 4.8718 -5.3341

JOB |

Energies

Energy Value Units
SCF Done: -671.796203320 Eh
Zero-point correction 0.266641 Eh
Thermal correction to Energy 0.282694 Eh
Thermal correction to Enthalpy 0.283638 Eh
Thermal correction to Gibbs Free Energy 0.222566 Eh
Sum of electronic and zero-point Energies -671.529562 Eh
Sum of electronic and thermal Energies -671.513509 Eh
Sum of electronic and thermal Enthalpies -671.512565 Eh
Sum of electronic and thermal Free Energies -671.573637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2596 4.9651 -0.7795 5.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8896 -96.7816 -87.9257 -6.0681 -4.7959 -4.9417

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