GENERAL INFO

Title: 000035332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 1
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: -2833.46422480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4634 0.3032 0.0001 1.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2673 -143.0943 -138.1714 9.0648 -0.0025 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2833.46425107 Eh
Zero-point correction 0.112511 Eh
Thermal correction to Energy 0.128065 Eh
Thermal correction to Enthalpy 0.129009 Eh
Thermal correction to Gibbs Free Energy 0.067134 Eh
Sum of electronic and zero-point Energies -2833.351740 Eh
Sum of electronic and thermal Energies -2833.336186 Eh
Sum of electronic and thermal Enthalpies -2833.335242 Eh
Sum of electronic and thermal Free Energies -2833.397117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3630 -0.6117 0.0001 1.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3527 -138.4541 -138.1719 12.2641 0.0022 0.0015

Report data Creative Commons License
This HTML file Creative Commons License