GENERAL INFO

Title: 000269013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N3O
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: -972.344140430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8588 0.4773 2.9811 3.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2437 -126.8605 -130.6431 17.2517 21.6148 8.6305

JOB |

Energies

Energy Value Units
SCF Done: -972.344152914 Eh
Zero-point correction 0.313732 Eh
Thermal correction to Energy 0.333529 Eh
Thermal correction to Enthalpy 0.334474 Eh
Thermal correction to Gibbs Free Energy 0.262918 Eh
Sum of electronic and zero-point Energies -972.030421 Eh
Sum of electronic and thermal Energies -972.010624 Eh
Sum of electronic and thermal Enthalpies -972.009679 Eh
Sum of electronic and thermal Free Energies -972.081235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 1.9840 2.2340 3.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8219 -121.4153 -138.1749 26.9542 9.3894 0.8397

Report data Creative Commons License
This HTML file Creative Commons License