GENERAL INFO

Title: 000126468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 O 4
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: -1144.02902193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4970 -2.3264 0.0267 7.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1536 -81.9743 -92.6518 -0.6437 0.3118 -0.0948

JOB |

Energies

Energy Value Units
SCF Done: -1144.02904269 Eh
Zero-point correction 0.125269 Eh
Thermal correction to Energy 0.138449 Eh
Thermal correction to Enthalpy 0.139393 Eh
Thermal correction to Gibbs Free Energy 0.084721 Eh
Sum of electronic and zero-point Energies -1143.903774 Eh
Sum of electronic and thermal Energies -1143.890594 Eh
Sum of electronic and thermal Enthalpies -1143.889649 Eh
Sum of electronic and thermal Free Energies -1143.944322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3188 2.8390 0.0124 7.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2555 -82.0244 -92.6517 3.8386 -0.0402 -0.1148

Report data Creative Commons License
This HTML file Creative Commons License