GENERAL INFO

Title: 000040478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25628
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: -3678.26430862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7988 -1.0407 -2.3464 2.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1630 -156.9679 -151.9492 4.2635 -4.3556 -0.0915

JOB |

Energies

Energy Value Units
SCF Done: -3678.26428956 Eh
Zero-point correction 0.110232 Eh
Thermal correction to Energy 0.128638 Eh
Thermal correction to Enthalpy 0.129582 Eh
Thermal correction to Gibbs Free Energy 0.060082 Eh
Sum of electronic and zero-point Energies -3678.154058 Eh
Sum of electronic and thermal Energies -3678.135651 Eh
Sum of electronic and thermal Enthalpies -3678.134707 Eh
Sum of electronic and thermal Free Energies -3678.204208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8293 1.0605 -2.3267 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6214 -156.5554 -150.9327 4.1459 3.9276 -0.0638

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