GENERAL INFO

Title: 000034845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 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: -1063.35569141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9457 3.5444 3.1472 6.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3902 -143.9124 -137.9531 -12.7076 -8.4289 2.3964

JOB |

Energies

Energy Value Units
SCF Done: -1063.35567251 Eh
Zero-point correction 0.377741 Eh
Thermal correction to Energy 0.400008 Eh
Thermal correction to Enthalpy 0.400952 Eh
Thermal correction to Gibbs Free Energy 0.321533 Eh
Sum of electronic and zero-point Energies -1062.977931 Eh
Sum of electronic and thermal Energies -1062.955665 Eh
Sum of electronic and thermal Enthalpies -1062.954721 Eh
Sum of electronic and thermal Free Energies -1063.034139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0114 -4.3931 -1.6261 6.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1089 -137.5927 -144.9123 -12.6679 -6.3069 -1.5159

Report data Creative Commons License
This HTML file Creative Commons License