GENERAL INFO

Title: 000259163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160433
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: -879.258042388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5699 -0.0001 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0055 -97.3549 -122.5559 0.0001 -4.5890 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -879.258045202 Eh
Zero-point correction 0.309566 Eh
Thermal correction to Energy 0.326824 Eh
Thermal correction to Enthalpy 0.327768 Eh
Thermal correction to Gibbs Free Energy 0.265014 Eh
Sum of electronic and zero-point Energies -878.948479 Eh
Sum of electronic and thermal Energies -878.931221 Eh
Sum of electronic and thermal Enthalpies -878.930277 Eh
Sum of electronic and thermal Free Energies -878.993031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.5699 0.0000 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8452 -98.8521 -122.7163 0.0000 4.5058 0.0001

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