GENERAL INFO

Title: 000051814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 5 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: -893.929273869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5544 -0.6211 0.0039 3.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2999 -114.0893 -120.4118 -4.1176 -0.0075 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -893.929191176 Eh
Zero-point correction 0.344536 Eh
Thermal correction to Energy 0.363462 Eh
Thermal correction to Enthalpy 0.364407 Eh
Thermal correction to Gibbs Free Energy 0.296583 Eh
Sum of electronic and zero-point Energies -893.584656 Eh
Sum of electronic and thermal Energies -893.565729 Eh
Sum of electronic and thermal Enthalpies -893.564785 Eh
Sum of electronic and thermal Free Energies -893.632608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5068 0.8463 0.0010 3.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3648 -110.5686 -120.4125 4.0139 0.0040 -0.0062

Report data Creative Commons License
This HTML file Creative Commons License