GENERAL INFO

Title: 000187438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 O 2
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: -1664.19534157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6887 0.2414 -0.1130 2.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0130 -137.1242 -115.7814 -8.0830 -5.2428 1.5813

JOB |

Energies

Energy Value Units
SCF Done: -1664.19525090 Eh
Zero-point correction 0.216299 Eh
Thermal correction to Energy 0.233459 Eh
Thermal correction to Enthalpy 0.234403 Eh
Thermal correction to Gibbs Free Energy 0.167545 Eh
Sum of electronic and zero-point Energies -1663.978952 Eh
Sum of electronic and thermal Energies -1663.961792 Eh
Sum of electronic and thermal Enthalpies -1663.960848 Eh
Sum of electronic and thermal Free Energies -1664.027706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6715 -0.3867 -0.1175 2.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3492 -138.1499 -115.8736 -9.2116 5.1082 -1.8061

Report data Creative Commons License
This HTML file Creative Commons License