GENERAL INFO

Title: 000170742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -704.617384678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9617 -0.0132 1.2667 5.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0487 -95.5822 -97.1246 -8.4552 -2.7904 -0.4261

JOB |

Energies

Energy Value Units
SCF Done: -704.617392111 Eh
Zero-point correction 0.239938 Eh
Thermal correction to Energy 0.253628 Eh
Thermal correction to Enthalpy 0.254572 Eh
Thermal correction to Gibbs Free Energy 0.198224 Eh
Sum of electronic and zero-point Energies -704.377455 Eh
Sum of electronic and thermal Energies -704.363765 Eh
Sum of electronic and thermal Enthalpies -704.362820 Eh
Sum of electronic and thermal Free Energies -704.419168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9072 -0.9533 -1.1123 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4701 -97.9024 -96.6725 8.5263 -0.3134 -0.6497

Report data Creative Commons License
This HTML file Creative Commons License