GENERAL INFO

Title: 000091718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 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: -2300.14491764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 -1.5171 -1.5429 2.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5939 -123.8027 -116.4469 7.7102 -8.7347 -1.0931

JOB |

Energies

Energy Value Units
SCF Done: -2300.14486638 Eh
Zero-point correction 0.139108 Eh
Thermal correction to Energy 0.152690 Eh
Thermal correction to Enthalpy 0.153634 Eh
Thermal correction to Gibbs Free Energy 0.097201 Eh
Sum of electronic and zero-point Energies -2300.005759 Eh
Sum of electronic and thermal Energies -2299.992177 Eh
Sum of electronic and thermal Enthalpies -2299.991232 Eh
Sum of electronic and thermal Free Energies -2300.047665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2585 1.7154 1.3672 2.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8673 -121.8423 -114.4753 -8.1631 8.9488 -1.9310

Report data Creative Commons License
This HTML file Creative Commons License