GENERAL INFO

Title: 000210551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.26048557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 4.5086 -1.4121 4.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9663 -104.2932 -128.3492 -2.4255 1.3410 0.4268

JOB |

Energies

Energy Value Units
SCF Done: -1028.26042243 Eh
Zero-point correction 0.362632 Eh
Thermal correction to Energy 0.382491 Eh
Thermal correction to Enthalpy 0.383435 Eh
Thermal correction to Gibbs Free Energy 0.312711 Eh
Sum of electronic and zero-point Energies -1027.897791 Eh
Sum of electronic and thermal Energies -1027.877932 Eh
Sum of electronic and thermal Enthalpies -1027.876988 Eh
Sum of electronic and thermal Free Energies -1027.947711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1696 4.1427 1.5889 4.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8567 -104.9185 -128.3896 1.6248 1.3330 0.8414

Report data Creative Commons License
This HTML file Creative Commons License