GENERAL INFO

Title: 000044970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 2
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: -879.311416199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1001 -0.2385 0.0038 0.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6438 -113.9682 -115.6044 12.1912 3.3480 0.6282

JOB |

Energies

Energy Value Units
SCF Done: -879.311366593 Eh
Zero-point correction 0.307912 Eh
Thermal correction to Energy 0.327155 Eh
Thermal correction to Enthalpy 0.328099 Eh
Thermal correction to Gibbs Free Energy 0.256125 Eh
Sum of electronic and zero-point Energies -879.003454 Eh
Sum of electronic and thermal Energies -878.984212 Eh
Sum of electronic and thermal Enthalpies -878.983268 Eh
Sum of electronic and thermal Free Energies -879.055242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 -0.1865 0.1552 0.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3073 -115.6392 -115.3416 9.2647 -6.0026 -0.4575

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