GENERAL INFO

Title: 000035208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3
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: -819.973354686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.4422 0.2384 0.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3045 -101.1706 -122.5667 -0.0063 0.0198 0.8408

JOB |

Energies

Energy Value Units
SCF Done: -819.973360655 Eh
Zero-point correction 0.277108 Eh
Thermal correction to Energy 0.292937 Eh
Thermal correction to Enthalpy 0.293881 Eh
Thermal correction to Gibbs Free Energy 0.232471 Eh
Sum of electronic and zero-point Energies -819.696253 Eh
Sum of electronic and thermal Energies -819.680424 Eh
Sum of electronic and thermal Enthalpies -819.679480 Eh
Sum of electronic and thermal Free Energies -819.740890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4346 0.2515 0.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3049 -101.1698 -122.4896 -0.0030 -0.0207 -1.5144

Report data Creative Commons License
This HTML file Creative Commons License