GENERAL INFO

Title: 000295152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2NO3
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: -1738.26516089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2753 1.2447 2.5380 5.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6254 -133.3298 -123.1808 1.0541 6.5376 -6.0665

JOB |

Energies

Energy Value Units
SCF Done: -1738.26517918 Eh
Zero-point correction 0.199002 Eh
Thermal correction to Energy 0.216375 Eh
Thermal correction to Enthalpy 0.217319 Eh
Thermal correction to Gibbs Free Energy 0.151556 Eh
Sum of electronic and zero-point Energies -1738.066177 Eh
Sum of electronic and thermal Energies -1738.048805 Eh
Sum of electronic and thermal Enthalpies -1738.047860 Eh
Sum of electronic and thermal Free Energies -1738.113623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5625 2.3034 -0.3827 5.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8173 -126.0934 -129.3922 8.5085 -0.9047 7.9532

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