GENERAL INFO

Title: 000155418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96073
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: -2068.40890461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7731 0.8951 0.0001 3.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0567 -77.2394 -79.8894 -3.8885 0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2068.40883149 Eh
Zero-point correction 0.051045 Eh
Thermal correction to Energy 0.061209 Eh
Thermal correction to Enthalpy 0.062154 Eh
Thermal correction to Gibbs Free Energy 0.013026 Eh
Sum of electronic and zero-point Energies -2068.357786 Eh
Sum of electronic and thermal Energies -2068.347622 Eh
Sum of electronic and thermal Enthalpies -2068.346678 Eh
Sum of electronic and thermal Free Energies -2068.395805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6309 -1.3616 -0.0005 3.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3254 -78.9846 -79.8893 5.6792 0.0014 0.0013

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