GENERAL INFO

Title: 000108849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -2068.40014656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3079 1.1211 0.0188 1.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2827 -83.4254 -78.3105 2.1552 1.0248 4.3525

JOB |

Energies

Energy Value Units
SCF Done: -2068.40015825 Eh
Zero-point correction 0.049645 Eh
Thermal correction to Energy 0.060024 Eh
Thermal correction to Enthalpy 0.060969 Eh
Thermal correction to Gibbs Free Energy 0.011587 Eh
Sum of electronic and zero-point Energies -2068.350513 Eh
Sum of electronic and thermal Energies -2068.340134 Eh
Sum of electronic and thermal Enthalpies -2068.339190 Eh
Sum of electronic and thermal Free Energies -2068.388572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 0.6556 -0.8486 1.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7957 -75.7582 -85.6881 2.0611 -2.2527 0.8105

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