GENERAL INFO

Title: 000194310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.297483909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1120 -0.4284 3.4178 5.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0375 -111.2421 -111.4228 -1.7891 4.7274 4.0356

JOB |

Energies

Energy Value Units
SCF Done: -879.297449770 Eh
Zero-point correction 0.308004 Eh
Thermal correction to Energy 0.326484 Eh
Thermal correction to Enthalpy 0.327429 Eh
Thermal correction to Gibbs Free Energy 0.261753 Eh
Sum of electronic and zero-point Energies -878.989445 Eh
Sum of electronic and thermal Energies -878.970965 Eh
Sum of electronic and thermal Enthalpies -878.970021 Eh
Sum of electronic and thermal Free Energies -879.035697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1766 -0.2469 3.3564 5.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8237 -110.1427 -113.2780 -0.9865 -4.4938 -4.2006

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