GENERAL INFO

Title: 000241994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O
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: -821.383056713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3282 -0.8611 -1.7865 2.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1220 -109.7856 -117.3591 -7.9770 -6.5196 -1.5509

JOB |

Energies

Energy Value Units
SCF Done: -821.382991727 Eh
Zero-point correction 0.314253 Eh
Thermal correction to Energy 0.333259 Eh
Thermal correction to Enthalpy 0.334204 Eh
Thermal correction to Gibbs Free Energy 0.263402 Eh
Sum of electronic and zero-point Energies -821.068739 Eh
Sum of electronic and thermal Energies -821.049732 Eh
Sum of electronic and thermal Enthalpies -821.048788 Eh
Sum of electronic and thermal Free Energies -821.119590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4713 0.5207 1.8839 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4734 -109.9119 -119.0352 6.6038 7.1706 -0.7163

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