GENERAL INFO

Title: 000058601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38232
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: -821.161461418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1279 0.4323 -1.3555 7.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7920 -106.1857 -119.7142 -1.3210 2.3983 -0.3214

JOB |

Energies

Energy Value Units
SCF Done: -821.161405591 Eh
Zero-point correction 0.298565 Eh
Thermal correction to Energy 0.316558 Eh
Thermal correction to Enthalpy 0.317502 Eh
Thermal correction to Gibbs Free Energy 0.251850 Eh
Sum of electronic and zero-point Energies -820.862841 Eh
Sum of electronic and thermal Energies -820.844848 Eh
Sum of electronic and thermal Enthalpies -820.843904 Eh
Sum of electronic and thermal Free Energies -820.909556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1247 -0.6034 1.3079 7.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7965 -106.4791 -119.8686 0.6827 1.7294 0.1035

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