GENERAL INFO

Title: 000239157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144948
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: -1046.44773734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2855 -1.1490 0.1966 9.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6786 -124.8342 -129.2064 21.5815 17.8631 6.9452

JOB |

Energies

Energy Value Units
SCF Done: -1046.44773807 Eh
Zero-point correction 0.308487 Eh
Thermal correction to Energy 0.330297 Eh
Thermal correction to Enthalpy 0.331241 Eh
Thermal correction to Gibbs Free Energy 0.255102 Eh
Sum of electronic and zero-point Energies -1046.139251 Eh
Sum of electronic and thermal Energies -1046.117441 Eh
Sum of electronic and thermal Enthalpies -1046.116497 Eh
Sum of electronic and thermal Free Energies -1046.192636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3221 -0.8215 0.0493 9.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9831 -119.2433 -134.7403 -27.3185 -4.3577 -1.0373

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