GENERAL INFO

Title: 000184239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 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: -821.354829829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 -3.1489 2.2508 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3567 -115.5216 -119.3908 -5.5769 3.9866 -5.0219

JOB |

Energies

Energy Value Units
SCF Done: -821.354852346 Eh
Zero-point correction 0.311869 Eh
Thermal correction to Energy 0.330336 Eh
Thermal correction to Enthalpy 0.331280 Eh
Thermal correction to Gibbs Free Energy 0.262914 Eh
Sum of electronic and zero-point Energies -821.042984 Eh
Sum of electronic and thermal Energies -821.024516 Eh
Sum of electronic and thermal Enthalpies -821.023572 Eh
Sum of electronic and thermal Free Energies -821.091939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0336 -3.0395 -2.4040 3.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6067 -117.0005 -119.2337 4.6675 3.9224 4.5803

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