GENERAL INFO

Title: 000183092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5 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: -1084.43279256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 -0.4460 1.3422 2.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8227 -147.8314 -139.3755 -17.6470 1.3134 -1.0857

JOB |

Energies

Energy Value Units
SCF Done: -1084.43259964 Eh
Zero-point correction 0.389968 Eh
Thermal correction to Energy 0.410960 Eh
Thermal correction to Enthalpy 0.411904 Eh
Thermal correction to Gibbs Free Energy 0.337232 Eh
Sum of electronic and zero-point Energies -1084.042632 Eh
Sum of electronic and thermal Energies -1084.021640 Eh
Sum of electronic and thermal Enthalpies -1084.020696 Eh
Sum of electronic and thermal Free Energies -1084.095368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4169 -0.6043 1.2769 2.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7809 -148.4925 -140.0390 -16.5906 -1.2872 -2.7353

Report data Creative Commons License
This HTML file Creative Commons License