GENERAL INFO

Title: 000043936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 2 N 1 O 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: -1815.54621918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8009 0.5201 -0.2611 2.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0665 -141.5491 -138.0460 -6.6191 0.7567 1.3212

JOB |

Energies

Energy Value Units
SCF Done: -1815.54619201 Eh
Zero-point correction 0.231606 Eh
Thermal correction to Energy 0.251103 Eh
Thermal correction to Enthalpy 0.252047 Eh
Thermal correction to Gibbs Free Energy 0.178978 Eh
Sum of electronic and zero-point Energies -1815.314586 Eh
Sum of electronic and thermal Energies -1815.295089 Eh
Sum of electronic and thermal Enthalpies -1815.294145 Eh
Sum of electronic and thermal Free Energies -1815.367214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8144 -0.4566 0.2361 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8954 -141.2405 -138.0868 6.7380 -0.9986 1.3019

Report data Creative Commons License
This HTML file Creative Commons License