GENERAL INFO

Title: 000234079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138263
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: -895.155395052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4132 7.6760 -0.6079 7.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5303 -110.1912 -128.6937 -6.4722 -0.4020 1.1069

JOB |

Energies

Energy Value Units
SCF Done: -895.155395608 Eh
Zero-point correction 0.282217 Eh
Thermal correction to Energy 0.300405 Eh
Thermal correction to Enthalpy 0.301350 Eh
Thermal correction to Gibbs Free Energy 0.234516 Eh
Sum of electronic and zero-point Energies -894.873178 Eh
Sum of electronic and thermal Energies -894.854990 Eh
Sum of electronic and thermal Enthalpies -894.854046 Eh
Sum of electronic and thermal Free Energies -894.920880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4453 7.6726 -0.5745 7.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4321 -110.6231 -128.6988 -6.1719 -0.3012 1.2186

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