GENERAL INFO

Title: 000264165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2
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: -1701.16472473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2244 1.4126 1.2135 6.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6263 -136.6553 -126.8120 -4.6798 -6.5283 0.8339

JOB |

Energies

Energy Value Units
SCF Done: -1701.16475063 Eh
Zero-point correction 0.200174 Eh
Thermal correction to Energy 0.216349 Eh
Thermal correction to Enthalpy 0.217293 Eh
Thermal correction to Gibbs Free Energy 0.155144 Eh
Sum of electronic and zero-point Energies -1700.964576 Eh
Sum of electronic and thermal Energies -1700.948402 Eh
Sum of electronic and thermal Enthalpies -1700.947458 Eh
Sum of electronic and thermal Free Energies -1701.009607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0607 2.3207 0.3060 6.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7628 -130.6022 -133.8866 5.3752 -0.7901 -4.1912

Report data Creative Commons License
This HTML file Creative Commons License