GENERAL INFO

Title: 000289055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N3O3
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: -819.530653221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5526 1.8708 -0.8957 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1499 -95.9882 -114.4854 14.0199 -12.7427 -8.2631

JOB |

Energies

Energy Value Units
SCF Done: -819.530653574 Eh
Zero-point correction 0.298937 Eh
Thermal correction to Energy 0.318113 Eh
Thermal correction to Enthalpy 0.319057 Eh
Thermal correction to Gibbs Free Energy 0.250112 Eh
Sum of electronic and zero-point Energies -819.231717 Eh
Sum of electronic and thermal Energies -819.212541 Eh
Sum of electronic and thermal Enthalpies -819.211597 Eh
Sum of electronic and thermal Free Energies -819.280542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6265 -1.8377 -0.9154 2.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9213 -93.9805 -115.7820 15.3157 10.6134 8.1276

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