GENERAL INFO

Title: 000281669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191785
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: -878.043395667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1686 -1.3558 1.0483 2.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9462 -104.6944 -128.5484 1.0304 -1.8444 -9.4594

JOB |

Energies

Energy Value Units
SCF Done: -878.043399123 Eh
Zero-point correction 0.284717 Eh
Thermal correction to Energy 0.303041 Eh
Thermal correction to Enthalpy 0.303986 Eh
Thermal correction to Gibbs Free Energy 0.238306 Eh
Sum of electronic and zero-point Energies -877.758682 Eh
Sum of electronic and thermal Energies -877.740358 Eh
Sum of electronic and thermal Enthalpies -877.739413 Eh
Sum of electronic and thermal Free Energies -877.805093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1603 -1.3880 -1.0228 2.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2717 -104.1402 -129.0982 -1.2781 -1.9838 8.7368

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