GENERAL INFO

Title: 000225413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O
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: -804.130267849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6135 -0.4559 -0.0631 9.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7056 -113.0337 -109.5157 -11.6125 6.3239 -2.7604

JOB |

Energies

Energy Value Units
SCF Done: -804.130221920 Eh
Zero-point correction 0.300365 Eh
Thermal correction to Energy 0.319393 Eh
Thermal correction to Enthalpy 0.320337 Eh
Thermal correction to Gibbs Free Energy 0.252343 Eh
Sum of electronic and zero-point Energies -803.829857 Eh
Sum of electronic and thermal Energies -803.810829 Eh
Sum of electronic and thermal Enthalpies -803.809885 Eh
Sum of electronic and thermal Free Energies -803.877879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5847 0.8717 0.0044 9.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9861 -107.7153 -113.6173 -12.5299 0.6494 2.8580

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