GENERAL INFO

Title: 000123175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Cl 8 O 2
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: -4134.48055494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7273 0.0004 0.8453 1.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2873 -153.6613 -160.1442 0.0000 -0.4117 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -4134.48056238 Eh
Zero-point correction 0.061830 Eh
Thermal correction to Energy 0.079992 Eh
Thermal correction to Enthalpy 0.080936 Eh
Thermal correction to Gibbs Free Energy 0.012351 Eh
Sum of electronic and zero-point Energies -4134.418733 Eh
Sum of electronic and thermal Energies -4134.400570 Eh
Sum of electronic and thermal Enthalpies -4134.399626 Eh
Sum of electronic and thermal Free Energies -4134.468212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7178 0.0004 -0.8533 1.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1440 -153.6612 -160.2148 0.0003 -0.3148 0.0029

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