GENERAL INFO

Title: 000003589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 7
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: -3603.30985048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8678 2.3217 0.0866 2.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4266 -145.4790 -144.1961 4.2140 0.9878 -0.3625

JOB |

Energies

Energy Value Units
SCF Done: -3603.30986545 Eh
Zero-point correction 0.122103 Eh
Thermal correction to Energy 0.138791 Eh
Thermal correction to Enthalpy 0.139736 Eh
Thermal correction to Gibbs Free Energy 0.076641 Eh
Sum of electronic and zero-point Energies -3603.187762 Eh
Sum of electronic and thermal Energies -3603.171074 Eh
Sum of electronic and thermal Enthalpies -3603.170130 Eh
Sum of electronic and thermal Free Energies -3603.233224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2936 2.2269 -1.0521 2.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3821 -143.8182 -143.9721 2.3818 1.3113 -0.7029

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