GENERAL INFO

Title: 000182957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -728.043251814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8912 3.4517 1.1304 3.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9136 -109.6654 -106.1745 0.2014 6.3905 -6.3024

JOB |

Energies

Energy Value Units
SCF Done: -728.043229142 Eh
Zero-point correction 0.290825 Eh
Thermal correction to Energy 0.307347 Eh
Thermal correction to Enthalpy 0.308291 Eh
Thermal correction to Gibbs Free Energy 0.246800 Eh
Sum of electronic and zero-point Energies -727.752404 Eh
Sum of electronic and thermal Energies -727.735883 Eh
Sum of electronic and thermal Enthalpies -727.734938 Eh
Sum of electronic and thermal Free Energies -727.796430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6942 -3.6743 0.0254 3.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5313 -113.8363 -101.4871 3.2172 -6.8904 3.1558

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