GENERAL INFO

Title: 000295024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.328839967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 -5.7288 -0.0952 5.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5879 -104.9437 -125.5967 -5.1036 1.0247 0.5493

JOB |

Energies

Energy Value Units
SCF Done: -879.328831321 Eh
Zero-point correction 0.308650 Eh
Thermal correction to Energy 0.327611 Eh
Thermal correction to Enthalpy 0.328555 Eh
Thermal correction to Gibbs Free Energy 0.259922 Eh
Sum of electronic and zero-point Energies -879.020181 Eh
Sum of electronic and thermal Energies -879.001220 Eh
Sum of electronic and thermal Enthalpies -879.000276 Eh
Sum of electronic and thermal Free Energies -879.068910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7626 5.6593 -0.3777 5.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9700 -106.3705 -125.4923 -5.0296 0.5584 -1.9114

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