GENERAL INFO

Title: 000167526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1
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: -711.792284307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3293 -2.7612 0.3671 2.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1564 -101.7335 -111.9208 1.5844 -0.2081 -1.7270

JOB |

Energies

Energy Value Units
SCF Done: -711.792282993 Eh
Zero-point correction 0.289983 Eh
Thermal correction to Energy 0.305422 Eh
Thermal correction to Enthalpy 0.306366 Eh
Thermal correction to Gibbs Free Energy 0.247533 Eh
Sum of electronic and zero-point Energies -711.502300 Eh
Sum of electronic and thermal Energies -711.486861 Eh
Sum of electronic and thermal Enthalpies -711.485917 Eh
Sum of electronic and thermal Free Energies -711.544750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3522 2.7605 -0.3503 2.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2166 -102.3718 -111.9258 -1.8188 0.3607 -1.6779

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