GENERAL INFO

Title: 000227430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3
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: -746.201787902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1672 1.0765 -0.7284 1.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8442 -101.5118 -108.8520 1.5823 8.9142 -0.4561

JOB |

Energies

Energy Value Units
SCF Done: -746.201731486 Eh
Zero-point correction 0.309652 Eh
Thermal correction to Energy 0.326903 Eh
Thermal correction to Enthalpy 0.327847 Eh
Thermal correction to Gibbs Free Energy 0.259092 Eh
Sum of electronic and zero-point Energies -745.892079 Eh
Sum of electronic and thermal Energies -745.874828 Eh
Sum of electronic and thermal Enthalpies -745.873884 Eh
Sum of electronic and thermal Free Energies -745.942640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1923 1.1586 0.5805 1.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2573 -101.6596 -109.4541 -0.5745 7.8770 -0.5517

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