GENERAL INFO

Title: 000253237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O3
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: -1008.54933858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 -3.9777 -1.9294 4.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7950 -122.9394 -124.0137 8.5476 0.5454 14.2114

JOB |

Energies

Energy Value Units
SCF Done: -1008.54928645 Eh
Zero-point correction 0.306717 Eh
Thermal correction to Energy 0.327472 Eh
Thermal correction to Enthalpy 0.328416 Eh
Thermal correction to Gibbs Free Energy 0.253604 Eh
Sum of electronic and zero-point Energies -1008.242569 Eh
Sum of electronic and thermal Energies -1008.221815 Eh
Sum of electronic and thermal Enthalpies -1008.220870 Eh
Sum of electronic and thermal Free Energies -1008.295682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4984 3.1218 1.8887 4.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7098 -118.0697 -124.0655 0.7341 9.1029 12.9507

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