GENERAL INFO

Title: 000217135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O3
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: -1010.92817335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0401 6.1365 -3.0115 7.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0125 -135.8560 -127.5397 13.4391 11.3530 11.3786

JOB |

Energies

Energy Value Units
SCF Done: -1010.92812571 Eh
Zero-point correction 0.353906 Eh
Thermal correction to Energy 0.374305 Eh
Thermal correction to Enthalpy 0.375249 Eh
Thermal correction to Gibbs Free Energy 0.302868 Eh
Sum of electronic and zero-point Energies -1010.574220 Eh
Sum of electronic and thermal Energies -1010.553821 Eh
Sum of electronic and thermal Enthalpies -1010.552877 Eh
Sum of electronic and thermal Free Energies -1010.625258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1163 -5.6018 3.8550 7.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5597 -133.3196 -131.3445 -16.3324 -8.2789 12.1056

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