GENERAL INFO

Title: 000003538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 2
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: -970.198996049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3637 3.6250 -1.8582 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4545 -121.3396 -128.9942 10.6347 -0.2051 2.0488

JOB |

Energies

Energy Value Units
SCF Done: -970.199001474 Eh
Zero-point correction 0.284747 Eh
Thermal correction to Energy 0.302527 Eh
Thermal correction to Enthalpy 0.303471 Eh
Thermal correction to Gibbs Free Energy 0.239355 Eh
Sum of electronic and zero-point Energies -969.914255 Eh
Sum of electronic and thermal Energies -969.896475 Eh
Sum of electronic and thermal Enthalpies -969.895531 Eh
Sum of electronic and thermal Free Energies -969.959646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4003 -3.6083 1.8830 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2380 -121.7118 -129.1192 -10.4548 0.2287 2.1668

Report data Creative Commons License
This HTML file Creative Commons License