GENERAL INFO

Title: 000206446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3
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: -746.233799828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8436 1.6554 0.2812 2.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2075 -96.1806 -108.3688 -7.6152 -0.4716 5.4834

JOB |

Energies

Energy Value Units
SCF Done: -746.233802585 Eh
Zero-point correction 0.315122 Eh
Thermal correction to Energy 0.329961 Eh
Thermal correction to Enthalpy 0.330905 Eh
Thermal correction to Gibbs Free Energy 0.274105 Eh
Sum of electronic and zero-point Energies -745.918681 Eh
Sum of electronic and thermal Energies -745.903841 Eh
Sum of electronic and thermal Enthalpies -745.902897 Eh
Sum of electronic and thermal Free Energies -745.959698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8284 1.6614 0.3381 2.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6507 -96.6308 -108.1061 -7.9825 -0.6813 5.6947

Report data Creative Commons License
This HTML file Creative Commons License