GENERAL INFO

Title: 000017843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -821.161577342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9814 -2.3483 0.8457 4.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3800 -108.6845 -121.2794 -1.3797 3.4578 -1.1084

JOB |

Energies

Energy Value Units
SCF Done: -821.161587205 Eh
Zero-point correction 0.303049 Eh
Thermal correction to Energy 0.319018 Eh
Thermal correction to Enthalpy 0.319963 Eh
Thermal correction to Gibbs Free Energy 0.259338 Eh
Sum of electronic and zero-point Energies -820.858538 Eh
Sum of electronic and thermal Energies -820.842569 Eh
Sum of electronic and thermal Enthalpies -820.841625 Eh
Sum of electronic and thermal Free Energies -820.902249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9322 2.4628 0.7449 4.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5107 -108.6224 -121.4157 -1.4111 -2.9828 0.7701

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