GENERAL INFO

Title: 000040126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -3606.95577032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1073 -0.5911 2.2209 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9115 -160.6825 -147.4536 1.7775 -1.4263 -0.0760

JOB |

Energies

Energy Value Units
SCF Done: -3606.95573902 Eh
Zero-point correction 0.191931 Eh
Thermal correction to Energy 0.210097 Eh
Thermal correction to Enthalpy 0.211041 Eh
Thermal correction to Gibbs Free Energy 0.144812 Eh
Sum of electronic and zero-point Energies -3606.763808 Eh
Sum of electronic and thermal Energies -3606.745642 Eh
Sum of electronic and thermal Enthalpies -3606.744698 Eh
Sum of electronic and thermal Free Energies -3606.810927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1956 0.3280 -2.1899 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8600 -160.3198 -146.9954 -1.4816 0.7604 -0.0718

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