GENERAL INFO

Title: 000211769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3
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: -970.417457020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1607 -0.7756 -3.3687 3.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9907 -111.7956 -120.3218 18.8545 8.3672 -0.0731

JOB |

Energies

Energy Value Units
SCF Done: -970.417455633 Eh
Zero-point correction 0.297705 Eh
Thermal correction to Energy 0.318621 Eh
Thermal correction to Enthalpy 0.319565 Eh
Thermal correction to Gibbs Free Energy 0.246947 Eh
Sum of electronic and zero-point Energies -970.119751 Eh
Sum of electronic and thermal Energies -970.098835 Eh
Sum of electronic and thermal Enthalpies -970.097891 Eh
Sum of electronic and thermal Free Energies -970.170508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -1.2851 3.2139 3.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1141 -111.5242 -121.1647 -20.1094 6.1555 0.8044

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