GENERAL INFO

Title: 000258743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3
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: -745.053290509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2933 3.2116 0.0515 3.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5896 -90.1530 -112.7030 -0.8875 0.0689 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -745.053310641 Eh
Zero-point correction 0.287073 Eh
Thermal correction to Energy 0.304413 Eh
Thermal correction to Enthalpy 0.305357 Eh
Thermal correction to Gibbs Free Energy 0.242343 Eh
Sum of electronic and zero-point Energies -744.766238 Eh
Sum of electronic and thermal Energies -744.748898 Eh
Sum of electronic and thermal Enthalpies -744.747953 Eh
Sum of electronic and thermal Free Energies -744.810967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1920 3.2816 0.0409 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1039 -90.1898 -112.7028 -1.2885 0.0438 -0.0103

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