GENERAL INFO

Title: 000257125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162042
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: -819.477188234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3854 -4.0697 -3.3020 6.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7623 -96.4938 -116.3848 -22.9688 -3.9611 -8.1590

JOB |

Energies

Energy Value Units
SCF Done: -819.477192079 Eh
Zero-point correction 0.298266 Eh
Thermal correction to Energy 0.317349 Eh
Thermal correction to Enthalpy 0.318293 Eh
Thermal correction to Gibbs Free Energy 0.250002 Eh
Sum of electronic and zero-point Energies -819.178927 Eh
Sum of electronic and thermal Energies -819.159843 Eh
Sum of electronic and thermal Enthalpies -819.158899 Eh
Sum of electronic and thermal Free Energies -819.227190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1999 -4.1456 3.3918 6.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9494 -92.9924 -117.0265 23.5044 -4.9121 7.3660

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