GENERAL INFO

Title: 000259318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O3
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: -972.945000218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7894 -1.3105 2.1900 7.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9899 -118.3737 -129.6925 7.4338 -3.1718 4.2301

JOB |

Energies

Energy Value Units
SCF Done: -972.944944780 Eh
Zero-point correction 0.345862 Eh
Thermal correction to Energy 0.367354 Eh
Thermal correction to Enthalpy 0.368298 Eh
Thermal correction to Gibbs Free Energy 0.292344 Eh
Sum of electronic and zero-point Energies -972.599082 Eh
Sum of electronic and thermal Energies -972.577591 Eh
Sum of electronic and thermal Enthalpies -972.576647 Eh
Sum of electronic and thermal Free Energies -972.652601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5734 -1.0903 -2.8669 7.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9681 -118.1250 -130.6216 -6.1984 -3.1733 0.0547

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