GENERAL INFO

Title: 000027527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 1
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: -744.045381837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5019 4.2972 0.8091 6.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6096 -109.1290 -100.9747 5.9810 -1.4984 -2.4366

JOB |

Energies

Energy Value Units
SCF Done: -744.045388572 Eh
Zero-point correction 0.281586 Eh
Thermal correction to Energy 0.297099 Eh
Thermal correction to Enthalpy 0.298043 Eh
Thermal correction to Gibbs Free Energy 0.236786 Eh
Sum of electronic and zero-point Energies -743.763803 Eh
Sum of electronic and thermal Energies -743.748289 Eh
Sum of electronic and thermal Enthalpies -743.747345 Eh
Sum of electronic and thermal Free Energies -743.808602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6024 4.1597 0.9498 6.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6061 -109.5186 -101.1468 5.1556 -1.6825 -2.5954

Report data Creative Commons License
This HTML file Creative Commons License