GENERAL INFO

Title: 000164543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100555
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: -711.783502263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3029 -0.6475 0.6883 0.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9220 -94.5970 -111.2757 0.2215 1.8567 -0.3027

JOB |

Energies

Energy Value Units
SCF Done: -711.783497966 Eh
Zero-point correction 0.292676 Eh
Thermal correction to Energy 0.306424 Eh
Thermal correction to Enthalpy 0.307368 Eh
Thermal correction to Gibbs Free Energy 0.252298 Eh
Sum of electronic and zero-point Energies -711.490822 Eh
Sum of electronic and thermal Energies -711.477074 Eh
Sum of electronic and thermal Enthalpies -711.476130 Eh
Sum of electronic and thermal Free Energies -711.531200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3048 0.6462 0.6887 0.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9191 -94.6478 -111.3004 0.2238 -1.8433 0.2714

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