GENERAL INFO

Title: 000119101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 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: -2375.29626498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5193 -1.0162 0.5073 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7337 -124.3007 -127.9445 -3.1165 -6.2004 -0.1486

JOB |

Energies

Energy Value Units
SCF Done: -2375.29622053 Eh
Zero-point correction 0.142870 Eh
Thermal correction to Energy 0.158499 Eh
Thermal correction to Enthalpy 0.159443 Eh
Thermal correction to Gibbs Free Energy 0.097730 Eh
Sum of electronic and zero-point Energies -2375.153351 Eh
Sum of electronic and thermal Energies -2375.137722 Eh
Sum of electronic and thermal Enthalpies -2375.136778 Eh
Sum of electronic and thermal Free Energies -2375.198490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5173 -1.1360 -0.0716 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6717 -125.3054 -126.0631 1.0656 -7.0140 1.5473

Report data Creative Commons License
This HTML file Creative Commons License