GENERAL INFO

Title: 000253923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.120675526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5869 4.7745 4.4285 7.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2494 -129.0437 -118.6304 13.8696 3.1797 -14.3036

JOB |

Energies

Energy Value Units
SCF Done: -878.120745358 Eh
Zero-point correction 0.286122 Eh
Thermal correction to Energy 0.304094 Eh
Thermal correction to Enthalpy 0.305039 Eh
Thermal correction to Gibbs Free Energy 0.237360 Eh
Sum of electronic and zero-point Energies -877.834623 Eh
Sum of electronic and thermal Energies -877.816651 Eh
Sum of electronic and thermal Enthalpies -877.815707 Eh
Sum of electronic and thermal Free Energies -877.883385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6495 -5.1419 3.9554 7.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5040 -126.4525 -112.8463 13.2550 -0.8859 9.9866

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