GENERAL INFO

Title: 000132390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1584.83669252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8618 1.4343 0.4031 4.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3704 -119.6194 -105.9726 7.3993 2.1450 5.9203

JOB |

Energies

Energy Value Units
SCF Done: -1584.83665517 Eh
Zero-point correction 0.152961 Eh
Thermal correction to Energy 0.167455 Eh
Thermal correction to Enthalpy 0.168400 Eh
Thermal correction to Gibbs Free Energy 0.109632 Eh
Sum of electronic and zero-point Energies -1584.683695 Eh
Sum of electronic and thermal Energies -1584.669200 Eh
Sum of electronic and thermal Enthalpies -1584.668255 Eh
Sum of electronic and thermal Free Energies -1584.727023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8487 -1.5110 0.1948 4.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1821 -117.8926 -107.8510 6.7553 -1.1205 -7.5649

Report data Creative Commons License
This HTML file Creative Commons License