GENERAL INFO

Title: 000051121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32490
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: -2833.46606542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7153 1.0895 0.0000 2.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2349 -143.2742 -138.1521 -2.4612 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2833.46598386 Eh
Zero-point correction 0.112605 Eh
Thermal correction to Energy 0.128150 Eh
Thermal correction to Enthalpy 0.129094 Eh
Thermal correction to Gibbs Free Energy 0.067619 Eh
Sum of electronic and zero-point Energies -2833.353379 Eh
Sum of electronic and thermal Energies -2833.337834 Eh
Sum of electronic and thermal Enthalpies -2833.336890 Eh
Sum of electronic and thermal Free Energies -2833.398364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 0.9220 0.0000 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1113 -142.6933 -138.1512 4.0708 0.0003 0.0001

Report data Creative Commons License
This HTML file Creative Commons License