GENERAL INFO

Title: 000288815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O
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: -745.259159932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7808 2.4708 5.3082 5.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1237 -95.3643 -106.7306 1.5360 -15.7992 -0.1671

JOB |

Energies

Energy Value Units
SCF Done: -745.259186990 Eh
Zero-point correction 0.300169 Eh
Thermal correction to Energy 0.318339 Eh
Thermal correction to Enthalpy 0.319283 Eh
Thermal correction to Gibbs Free Energy 0.252164 Eh
Sum of electronic and zero-point Energies -744.959018 Eh
Sum of electronic and thermal Energies -744.940848 Eh
Sum of electronic and thermal Enthalpies -744.939904 Eh
Sum of electronic and thermal Free Energies -745.007023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1377 -1.9795 -5.5632 5.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7598 -96.0271 -101.0174 -3.1921 17.2115 -0.6354

Report data Creative Commons License
This HTML file Creative Commons License