GENERAL INFO

Title: 000066711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.173111980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8648 -2.0444 0.0326 5.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9145 -86.2678 -94.5133 4.2322 -1.2425 5.6187

JOB |

Energies

Energy Value Units
SCF Done: -744.173091513 Eh
Zero-point correction 0.277453 Eh
Thermal correction to Energy 0.293724 Eh
Thermal correction to Enthalpy 0.294669 Eh
Thermal correction to Gibbs Free Energy 0.231608 Eh
Sum of electronic and zero-point Energies -743.895639 Eh
Sum of electronic and thermal Energies -743.879367 Eh
Sum of electronic and thermal Enthalpies -743.878423 Eh
Sum of electronic and thermal Free Energies -743.941483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8811 1.2882 0.0858 5.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1307 -83.8895 -97.1684 4.9777 3.0053 -2.2405

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