GENERAL INFO

Title: 000287385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O3
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: -1046.54763786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4024 2.8354 1.9077 8.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5274 -117.0895 -141.3935 -0.3523 -8.5592 -0.7752

JOB |

Energies

Energy Value Units
SCF Done: -1046.54761243 Eh
Zero-point correction 0.312075 Eh
Thermal correction to Energy 0.332800 Eh
Thermal correction to Enthalpy 0.333744 Eh
Thermal correction to Gibbs Free Energy 0.261025 Eh
Sum of electronic and zero-point Energies -1046.235537 Eh
Sum of electronic and thermal Energies -1046.214812 Eh
Sum of electronic and thermal Enthalpies -1046.213868 Eh
Sum of electronic and thermal Free Energies -1046.286588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2390 3.5972 1.0589 8.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9923 -117.9720 -140.3773 1.0001 -9.5597 -5.0834

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