GENERAL INFO

Title: 000155312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 O 3
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: -1644.84938383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1904 1.4753 0.0000 5.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4161 -113.2395 -120.4157 6.0512 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1644.84938130 Eh
Zero-point correction 0.175738 Eh
Thermal correction to Energy 0.191176 Eh
Thermal correction to Enthalpy 0.192120 Eh
Thermal correction to Gibbs Free Energy 0.132135 Eh
Sum of electronic and zero-point Energies -1644.673643 Eh
Sum of electronic and thermal Energies -1644.658206 Eh
Sum of electronic and thermal Enthalpies -1644.657261 Eh
Sum of electronic and thermal Free Energies -1644.717246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2107 1.4020 0.0000 5.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1491 -113.3519 -120.4159 6.8779 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License