GENERAL INFO

Title: 000249414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -803.015912478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2285 5.2934 0.2263 5.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6179 -103.3829 -117.7669 -8.7280 -0.3485 0.9541

JOB |

Energies

Energy Value Units
SCF Done: -803.015933486 Eh
Zero-point correction 0.282421 Eh
Thermal correction to Energy 0.298555 Eh
Thermal correction to Enthalpy 0.299499 Eh
Thermal correction to Gibbs Free Energy 0.238186 Eh
Sum of electronic and zero-point Energies -802.733512 Eh
Sum of electronic and thermal Energies -802.717378 Eh
Sum of electronic and thermal Enthalpies -802.716434 Eh
Sum of electronic and thermal Free Energies -802.777748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4371 -5.2785 -0.2672 5.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2854 -103.1513 -117.7459 9.1297 0.3147 1.1224

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