GENERAL INFO

Title: 000202884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 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: -767.048688004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0460 0.7058 1.0270 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9542 -109.2167 -111.2867 -4.5868 -3.3707 4.8040

JOB |

Energies

Energy Value Units
SCF Done: -767.048622299 Eh
Zero-point correction 0.306254 Eh
Thermal correction to Energy 0.323221 Eh
Thermal correction to Enthalpy 0.324165 Eh
Thermal correction to Gibbs Free Energy 0.259236 Eh
Sum of electronic and zero-point Energies -766.742368 Eh
Sum of electronic and thermal Energies -766.725402 Eh
Sum of electronic and thermal Enthalpies -766.724457 Eh
Sum of electronic and thermal Free Energies -766.789386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.8285 -0.9321 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7941 -106.9058 -112.6549 5.9451 2.0217 4.5367

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