GENERAL INFO

Title: 000296122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -970.207738813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2006 1.1658 0.2771 6.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5795 -105.4168 -130.0483 -7.8510 1.5284 2.0428

JOB |

Energies

Energy Value Units
SCF Done: -970.207728053 Eh
Zero-point correction 0.287314 Eh
Thermal correction to Energy 0.305149 Eh
Thermal correction to Enthalpy 0.306093 Eh
Thermal correction to Gibbs Free Energy 0.240821 Eh
Sum of electronic and zero-point Energies -969.920414 Eh
Sum of electronic and thermal Energies -969.902579 Eh
Sum of electronic and thermal Enthalpies -969.901635 Eh
Sum of electronic and thermal Free Energies -969.966907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2569 -0.7833 -0.3495 6.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9221 -106.7141 -130.0683 11.1477 -1.7238 2.2910

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