GENERAL INFO

Title: 000219147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N
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: -711.758044362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 3.6766 0.0805 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1094 -110.6683 -109.4101 0.7762 -3.0072 4.6493

JOB |

Energies

Energy Value Units
SCF Done: -711.757940203 Eh
Zero-point correction 0.287187 Eh
Thermal correction to Energy 0.303705 Eh
Thermal correction to Enthalpy 0.304649 Eh
Thermal correction to Gibbs Free Energy 0.242586 Eh
Sum of electronic and zero-point Energies -711.470753 Eh
Sum of electronic and thermal Energies -711.454235 Eh
Sum of electronic and thermal Enthalpies -711.453291 Eh
Sum of electronic and thermal Free Energies -711.515354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -3.6554 0.4357 3.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0555 -109.5046 -110.8362 -0.3785 2.9020 4.7448

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