GENERAL INFO

Title: 000216925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O3
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: -971.607879888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2176 0.1848 -0.5270 4.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6013 -128.7335 -127.7568 1.2563 -9.3190 5.6668

JOB |

Energies

Energy Value Units
SCF Done: -971.607874261 Eh
Zero-point correction 0.323838 Eh
Thermal correction to Energy 0.342868 Eh
Thermal correction to Enthalpy 0.343812 Eh
Thermal correction to Gibbs Free Energy 0.273830 Eh
Sum of electronic and zero-point Energies -971.284037 Eh
Sum of electronic and thermal Energies -971.265006 Eh
Sum of electronic and thermal Enthalpies -971.264062 Eh
Sum of electronic and thermal Free Energies -971.334044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2525 -0.0882 0.1059 4.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7505 -134.9020 -123.2662 2.5211 2.9175 -0.0561

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