GENERAL INFO

Title: 000251602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3
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: -894.443571426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6815 -4.7368 -1.8769 6.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7770 -80.8366 -117.1370 -4.6320 5.4935 5.0144

JOB |

Energies

Energy Value Units
SCF Done: -894.443584645 Eh
Zero-point correction 0.286505 Eh
Thermal correction to Energy 0.307247 Eh
Thermal correction to Enthalpy 0.308192 Eh
Thermal correction to Gibbs Free Energy 0.234326 Eh
Sum of electronic and zero-point Energies -894.157080 Eh
Sum of electronic and thermal Energies -894.136337 Eh
Sum of electronic and thermal Enthalpies -894.135393 Eh
Sum of electronic and thermal Free Energies -894.209259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6537 -4.7266 -1.9699 6.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3434 -81.5496 -116.2268 -4.1173 5.1447 6.4870

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