GENERAL INFO

Title: 000047021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.680695232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0913 2.1314 0.3838 14.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1173 -86.4216 -116.7295 -20.4488 -4.5924 2.8037

JOB |

Energies

Energy Value Units
SCF Done: -879.680697494 Eh
Zero-point correction 0.321929 Eh
Thermal correction to Energy 0.340641 Eh
Thermal correction to Enthalpy 0.341585 Eh
Thermal correction to Gibbs Free Energy 0.273399 Eh
Sum of electronic and zero-point Energies -879.358769 Eh
Sum of electronic and thermal Energies -879.340057 Eh
Sum of electronic and thermal Enthalpies -879.339112 Eh
Sum of electronic and thermal Free Energies -879.407299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2176 -1.9699 0.0326 13.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4794 -85.8603 -117.0648 20.5484 0.0126 0.0314

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