GENERAL INFO

Title: 000055079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 4
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: -2150.25798722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.8343 0.0007 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6901 -99.2918 -102.4668 0.0019 -0.9460 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2150.25786658 Eh
Zero-point correction 0.155777 Eh
Thermal correction to Energy 0.170840 Eh
Thermal correction to Enthalpy 0.171784 Eh
Thermal correction to Gibbs Free Energy 0.111369 Eh
Sum of electronic and zero-point Energies -2150.102090 Eh
Sum of electronic and thermal Energies -2150.087027 Eh
Sum of electronic and thermal Enthalpies -2150.086083 Eh
Sum of electronic and thermal Free Energies -2150.146498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.8341 -0.0005 3.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1056 -96.6364 -102.0523 -0.0016 -2.2812 -0.0004

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