GENERAL INFO

Title: 000021107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14537
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: -1144.09936247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 4.8439 -0.0007 4.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0072 -95.4275 -92.4519 -3.6068 -0.0003 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1144.09935711 Eh
Zero-point correction 0.127731 Eh
Thermal correction to Energy 0.139965 Eh
Thermal correction to Enthalpy 0.140909 Eh
Thermal correction to Gibbs Free Energy 0.088168 Eh
Sum of electronic and zero-point Energies -1143.971627 Eh
Sum of electronic and thermal Energies -1143.959392 Eh
Sum of electronic and thermal Enthalpies -1143.958448 Eh
Sum of electronic and thermal Free Energies -1144.011189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8758 -4.8232 0.0007 4.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2469 -95.8470 -92.4517 5.0618 0.0002 0.0026

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