GENERAL INFO

Title: 000242974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148076
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: -1046.49365382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4362 0.4127 0.4646 4.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7332 -121.4768 -133.5309 -9.4003 6.1987 1.5532

JOB |

Energies

Energy Value Units
SCF Done: -1046.49370583 Eh
Zero-point correction 0.312139 Eh
Thermal correction to Energy 0.332279 Eh
Thermal correction to Enthalpy 0.333224 Eh
Thermal correction to Gibbs Free Energy 0.261403 Eh
Sum of electronic and zero-point Energies -1046.181567 Eh
Sum of electronic and thermal Energies -1046.161426 Eh
Sum of electronic and thermal Enthalpies -1046.160482 Eh
Sum of electronic and thermal Free Energies -1046.232303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4324 0.6119 -0.2230 4.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1489 -121.9280 -133.7646 8.1696 9.7154 1.7487

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