GENERAL INFO

Title: 000231032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl4
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: -2113.46065202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 -1.1595 -0.1435 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6033 -98.8540 -97.4678 2.4343 -3.3290 4.1158

JOB |

Energies

Energy Value Units
SCF Done: -2113.46064100 Eh
Zero-point correction 0.176232 Eh
Thermal correction to Energy 0.190616 Eh
Thermal correction to Enthalpy 0.191560 Eh
Thermal correction to Gibbs Free Energy 0.131452 Eh
Sum of electronic and zero-point Energies -2113.284409 Eh
Sum of electronic and thermal Energies -2113.270025 Eh
Sum of electronic and thermal Enthalpies -2113.269081 Eh
Sum of electronic and thermal Free Energies -2113.329189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3047 -1.0427 -0.8708 1.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0369 -101.2256 -94.1197 4.7220 -0.8924 -0.1308

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