GENERAL INFO

Title: 000291026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O
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: -895.094897772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7259 -2.7226 3.4382 4.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9007 -119.8064 -128.7752 10.7463 -4.9469 15.3907

JOB |

Energies

Energy Value Units
SCF Done: -895.094900161 Eh
Zero-point correction 0.279976 Eh
Thermal correction to Energy 0.298930 Eh
Thermal correction to Enthalpy 0.299874 Eh
Thermal correction to Gibbs Free Energy 0.229267 Eh
Sum of electronic and zero-point Energies -894.814924 Eh
Sum of electronic and thermal Energies -894.795970 Eh
Sum of electronic and thermal Enthalpies -894.795026 Eh
Sum of electronic and thermal Free Energies -894.865633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9688 2.7787 -3.3326 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7782 -121.7297 -128.8007 -9.0316 2.4427 16.6133

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