GENERAL INFO

Title: 000011949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -859.175008057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6234 0.0548 -0.2246 5.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6682 -131.3425 -108.8196 1.0286 -0.0388 -1.4945

JOB |

Energies

Energy Value Units
SCF Done: -859.174991260 Eh
Zero-point correction 0.304492 Eh
Thermal correction to Energy 0.322706 Eh
Thermal correction to Enthalpy 0.323650 Eh
Thermal correction to Gibbs Free Energy 0.256569 Eh
Sum of electronic and zero-point Energies -858.870499 Eh
Sum of electronic and thermal Energies -858.852285 Eh
Sum of electronic and thermal Enthalpies -858.851341 Eh
Sum of electronic and thermal Free Energies -858.918422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6201 0.3119 0.0283 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8238 -108.6815 -131.4532 -0.9656 -0.0769 -0.0278

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