GENERAL INFO

Title: 000257728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O
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: -821.410210553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0504 -7.7272 -0.6547 9.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1608 -112.7132 -116.4713 -26.4476 -9.3900 0.4628

JOB |

Energies

Energy Value Units
SCF Done: -821.410218207 Eh
Zero-point correction 0.314154 Eh
Thermal correction to Energy 0.333261 Eh
Thermal correction to Enthalpy 0.334205 Eh
Thermal correction to Gibbs Free Energy 0.263060 Eh
Sum of electronic and zero-point Energies -821.096065 Eh
Sum of electronic and thermal Energies -821.076957 Eh
Sum of electronic and thermal Enthalpies -821.076013 Eh
Sum of electronic and thermal Free Energies -821.147158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2073 7.5886 0.9724 9.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7271 -114.3712 -116.6916 24.3211 9.9323 -0.0729

Report data Creative Commons License
This HTML file Creative Commons License