GENERAL INFO

Title: 000178006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 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: -3753.40757090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 -0.8855 -0.0698 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3052 -163.4787 -163.9140 -3.1028 -8.1529 -0.1943

JOB |

Energies

Energy Value Units
SCF Done: -3753.40750748 Eh
Zero-point correction 0.114035 Eh
Thermal correction to Energy 0.133599 Eh
Thermal correction to Enthalpy 0.134543 Eh
Thermal correction to Gibbs Free Energy 0.062846 Eh
Sum of electronic and zero-point Energies -3753.293473 Eh
Sum of electronic and thermal Energies -3753.273909 Eh
Sum of electronic and thermal Enthalpies -3753.272965 Eh
Sum of electronic and thermal Free Energies -3753.344662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5354 0.2646 -0.8395 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3692 -163.8313 -163.7943 6.2558 5.8989 -0.5508

Report data Creative Commons License
This HTML file Creative Commons License