GENERAL INFO

Title: 000282495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.529806630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3102 -4.3296 -0.0562 6.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8658 -118.5246 -124.0913 -2.9308 -4.9039 -0.1807

JOB |

Energies

Energy Value Units
SCF Done: -880.529771480 Eh
Zero-point correction 0.331388 Eh
Thermal correction to Energy 0.350090 Eh
Thermal correction to Enthalpy 0.351034 Eh
Thermal correction to Gibbs Free Energy 0.282150 Eh
Sum of electronic and zero-point Energies -880.198384 Eh
Sum of electronic and thermal Energies -880.179682 Eh
Sum of electronic and thermal Enthalpies -880.178738 Eh
Sum of electronic and thermal Free Energies -880.247622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9035 4.7682 0.4124 6.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5417 -118.4176 -124.5543 3.5962 1.7415 1.0536

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