GENERAL INFO

Title: 000040481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7
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: -3678.26556191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 0.5925 1.3070 1.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4878 -157.9734 -159.5937 -0.7268 -0.5861 0.6256

JOB |

Energies

Energy Value Units
SCF Done: -3678.26550307 Eh
Zero-point correction 0.110277 Eh
Thermal correction to Energy 0.128678 Eh
Thermal correction to Enthalpy 0.129622 Eh
Thermal correction to Gibbs Free Energy 0.060132 Eh
Sum of electronic and zero-point Energies -3678.155226 Eh
Sum of electronic and thermal Energies -3678.136825 Eh
Sum of electronic and thermal Enthalpies -3678.135881 Eh
Sum of electronic and thermal Free Energies -3678.205371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1258 1.4486 0.1012 1.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1479 -158.2536 -158.8586 -1.2690 0.3195 -0.9962

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