GENERAL INFO

Title: 000234075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O
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: -860.686707161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7735 7.4208 -1.2320 7.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0735 -111.6246 -124.7786 7.0232 -3.0029 -0.5953

JOB |

Energies

Energy Value Units
SCF Done: -860.686676959 Eh
Zero-point correction 0.341381 Eh
Thermal correction to Energy 0.362019 Eh
Thermal correction to Enthalpy 0.362963 Eh
Thermal correction to Gibbs Free Energy 0.289999 Eh
Sum of electronic and zero-point Energies -860.345296 Eh
Sum of electronic and thermal Energies -860.324658 Eh
Sum of electronic and thermal Enthalpies -860.323714 Eh
Sum of electronic and thermal Free Energies -860.396678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8300 7.5132 -0.2163 7.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5271 -112.0687 -124.5629 -9.1477 -1.3881 -1.5324

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