GENERAL INFO

Title: 000208791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 1
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: -805.312245192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7646 -3.9961 -1.3190 5.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1224 -111.3769 -117.4973 5.1846 -0.7041 1.5220

JOB |

Energies

Energy Value Units
SCF Done: -805.312191484 Eh
Zero-point correction 0.323912 Eh
Thermal correction to Energy 0.343155 Eh
Thermal correction to Enthalpy 0.344099 Eh
Thermal correction to Gibbs Free Energy 0.272880 Eh
Sum of electronic and zero-point Energies -804.988279 Eh
Sum of electronic and thermal Energies -804.969037 Eh
Sum of electronic and thermal Enthalpies -804.968092 Eh
Sum of electronic and thermal Free Energies -805.039312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7426 3.8146 -1.8233 5.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1226 -112.2798 -117.4413 5.9882 -0.1003 -1.6109

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