GENERAL INFO

Title: 000233616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O
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: -896.302904134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4054 -0.7920 -1.2630 5.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7402 -120.3161 -122.0371 2.6914 1.2766 -1.1166

JOB |

Energies

Energy Value Units
SCF Done: -896.302793704 Eh
Zero-point correction 0.303118 Eh
Thermal correction to Energy 0.322170 Eh
Thermal correction to Enthalpy 0.323114 Eh
Thermal correction to Gibbs Free Energy 0.253448 Eh
Sum of electronic and zero-point Energies -895.999676 Eh
Sum of electronic and thermal Energies -895.980623 Eh
Sum of electronic and thermal Enthalpies -895.979679 Eh
Sum of electronic and thermal Free Energies -896.049345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5328 -0.0380 -0.9106 5.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9472 -120.3733 -122.1857 -0.6398 -0.8397 -1.0478

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