GENERAL INFO

Title: 000167329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1698.79383608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3272 -4.0838 0.4878 6.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5624 -89.2547 -118.3120 -9.9670 2.2824 -1.7885

JOB |

Energies

Energy Value Units
SCF Done: -1698.79392848 Eh
Zero-point correction 0.232345 Eh
Thermal correction to Energy 0.251557 Eh
Thermal correction to Enthalpy 0.252501 Eh
Thermal correction to Gibbs Free Energy 0.181743 Eh
Sum of electronic and zero-point Energies -1698.561584 Eh
Sum of electronic and thermal Energies -1698.542371 Eh
Sum of electronic and thermal Enthalpies -1698.541427 Eh
Sum of electronic and thermal Free Energies -1698.612186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7595 3.3749 -0.0773 7.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8820 -93.2147 -118.5756 -12.2225 -0.4823 0.2248

Report data Creative Commons License
This HTML file Creative Commons License