GENERAL INFO

Title: 000266763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O2
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: -1028.00062799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -5.5278 -0.0039 5.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8713 -126.8219 -131.4395 0.0291 -36.8177 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -1028.00061314 Eh
Zero-point correction 0.345816 Eh
Thermal correction to Energy 0.367226 Eh
Thermal correction to Enthalpy 0.368170 Eh
Thermal correction to Gibbs Free Energy 0.294318 Eh
Sum of electronic and zero-point Energies -1027.654797 Eh
Sum of electronic and thermal Energies -1027.633387 Eh
Sum of electronic and thermal Enthalpies -1027.632443 Eh
Sum of electronic and thermal Free Energies -1027.706295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0813 -5.5271 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2839 -129.0273 -126.3496 36.2574 0.5356 -0.0400

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