GENERAL INFO

Title: 000007333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -745.060774150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 3.6396 2.5695 4.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2980 -97.0438 -105.3716 2.6529 0.3596 4.7686

JOB |

Energies

Energy Value Units
SCF Done: -745.060788292 Eh
Zero-point correction 0.286939 Eh
Thermal correction to Energy 0.304186 Eh
Thermal correction to Enthalpy 0.305130 Eh
Thermal correction to Gibbs Free Energy 0.240897 Eh
Sum of electronic and zero-point Energies -744.773849 Eh
Sum of electronic and thermal Energies -744.756603 Eh
Sum of electronic and thermal Enthalpies -744.755658 Eh
Sum of electronic and thermal Free Energies -744.819891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8610 4.2707 1.2163 4.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1827 -95.5348 -107.4103 2.6622 -0.4594 1.1267

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