GENERAL INFO

Title: 000156208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 2
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: -1585.76016578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2561 -0.7498 -0.0001 6.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0504 -102.9702 -116.3176 -5.2528 -0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1585.76016528 Eh
Zero-point correction 0.160741 Eh
Thermal correction to Energy 0.175074 Eh
Thermal correction to Enthalpy 0.176018 Eh
Thermal correction to Gibbs Free Energy 0.118926 Eh
Sum of electronic and zero-point Energies -1585.599424 Eh
Sum of electronic and thermal Energies -1585.585091 Eh
Sum of electronic and thermal Enthalpies -1585.584147 Eh
Sum of electronic and thermal Free Energies -1585.641239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2544 -0.7637 0.0001 6.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3367 -103.0048 -116.3176 5.5051 -0.0013 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License