GENERAL INFO

Title: 000236202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO3
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: -1739.41405930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3062 1.5497 -1.5874 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5621 -127.3019 -135.8865 11.3590 -3.5755 -0.5850

JOB |

Energies

Energy Value Units
SCF Done: -1739.41405182 Eh
Zero-point correction 0.218338 Eh
Thermal correction to Energy 0.237915 Eh
Thermal correction to Enthalpy 0.238859 Eh
Thermal correction to Gibbs Free Energy 0.167674 Eh
Sum of electronic and zero-point Energies -1739.195714 Eh
Sum of electronic and thermal Energies -1739.176137 Eh
Sum of electronic and thermal Enthalpies -1739.175193 Eh
Sum of electronic and thermal Free Energies -1739.246378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3445 1.4177 -1.5582 6.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4833 -126.4804 -135.8538 10.8887 -3.1669 -0.8385

Report data Creative Commons License
This HTML file Creative Commons License