GENERAL INFO

Title: 000030851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 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: -1279.35557883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 4.5850 -0.6963 4.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8164 -129.3655 -133.6577 -0.0131 0.0065 -0.3191

JOB |

Energies

Energy Value Units
SCF Done: -1279.35556041 Eh
Zero-point correction 0.265690 Eh
Thermal correction to Energy 0.284526 Eh
Thermal correction to Enthalpy 0.285470 Eh
Thermal correction to Gibbs Free Energy 0.214024 Eh
Sum of electronic and zero-point Energies -1279.089870 Eh
Sum of electronic and thermal Energies -1279.071034 Eh
Sum of electronic and thermal Enthalpies -1279.070090 Eh
Sum of electronic and thermal Free Energies -1279.141537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -4.6359 0.1371 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8148 -127.1656 -133.6398 -0.0007 -0.0072 -0.3467

Report data Creative Commons License
This HTML file Creative Commons License