GENERAL INFO

Title: 000237706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl4O
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: -2495.42481628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3931 4.0032 0.6312 5.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3177 -156.7243 -143.0947 1.2148 -2.9595 -3.6156

JOB |

Energies

Energy Value Units
SCF Done: -2495.42473149 Eh
Zero-point correction 0.273261 Eh
Thermal correction to Energy 0.293399 Eh
Thermal correction to Enthalpy 0.294344 Eh
Thermal correction to Gibbs Free Energy 0.222335 Eh
Sum of electronic and zero-point Energies -2495.151471 Eh
Sum of electronic and thermal Energies -2495.131332 Eh
Sum of electronic and thermal Enthalpies -2495.130388 Eh
Sum of electronic and thermal Free Energies -2495.202397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6094 -4.4309 1.2236 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2832 -153.8357 -143.8710 -3.7255 3.9151 4.6657

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