GENERAL INFO

Title: 000121264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 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: -896.584228617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2890 -1.3214 -1.5928 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7021 -122.9286 -120.7920 6.3025 1.0109 -0.1733

JOB |

Energies

Energy Value Units
SCF Done: -896.584243444 Eh
Zero-point correction 0.323052 Eh
Thermal correction to Energy 0.340555 Eh
Thermal correction to Enthalpy 0.341499 Eh
Thermal correction to Gibbs Free Energy 0.273529 Eh
Sum of electronic and zero-point Energies -896.261191 Eh
Sum of electronic and thermal Energies -896.243689 Eh
Sum of electronic and thermal Enthalpies -896.242745 Eh
Sum of electronic and thermal Free Energies -896.310715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 1.0259 1.7931 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3812 -122.8159 -120.8875 -6.2153 -2.4270 -0.5294

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