GENERAL INFO

Title: 000261125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O2
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: -895.351684297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0962 3.4161 0.6818 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5708 -135.3854 -119.2644 3.5760 10.9411 -0.3082

JOB |

Energies

Energy Value Units
SCF Done: -895.351718073 Eh
Zero-point correction 0.296221 Eh
Thermal correction to Energy 0.315253 Eh
Thermal correction to Enthalpy 0.316197 Eh
Thermal correction to Gibbs Free Energy 0.244651 Eh
Sum of electronic and zero-point Energies -895.055497 Eh
Sum of electronic and thermal Energies -895.036465 Eh
Sum of electronic and thermal Enthalpies -895.035521 Eh
Sum of electronic and thermal Free Energies -895.107067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1663 3.2991 0.9006 4.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7520 -135.4430 -119.5807 1.4192 10.7270 -1.7349

Report data Creative Commons License
This HTML file Creative Commons License