GENERAL INFO

Title: 000174237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 2
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: -743.069696433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5119 -1.4766 0.3716 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3785 -97.7743 -92.6993 7.5284 -1.3683 -0.4098

JOB |

Energies

Energy Value Units
SCF Done: -743.069694446 Eh
Zero-point correction 0.276820 Eh
Thermal correction to Energy 0.290950 Eh
Thermal correction to Enthalpy 0.291894 Eh
Thermal correction to Gibbs Free Energy 0.236081 Eh
Sum of electronic and zero-point Energies -742.792875 Eh
Sum of electronic and thermal Energies -742.778744 Eh
Sum of electronic and thermal Enthalpies -742.777800 Eh
Sum of electronic and thermal Free Energies -742.833614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4797 1.5322 0.3641 2.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9969 -97.5165 -92.7080 7.0504 1.3870 0.4116

Report data Creative Commons License
This HTML file Creative Commons License