GENERAL INFO

Title: 000287028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl4O
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: -2531.06028154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4685 1.2809 -0.3032 4.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3949 -145.6575 -149.5337 0.5076 1.0197 -1.4570

JOB |

Energies

Energy Value Units
SCF Done: -2531.06022778 Eh
Zero-point correction 0.232735 Eh
Thermal correction to Energy 0.252057 Eh
Thermal correction to Enthalpy 0.253001 Eh
Thermal correction to Gibbs Free Energy 0.185408 Eh
Sum of electronic and zero-point Energies -2530.827493 Eh
Sum of electronic and thermal Energies -2530.808171 Eh
Sum of electronic and thermal Enthalpies -2530.807226 Eh
Sum of electronic and thermal Free Energies -2530.874819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1448 -2.1169 -0.2042 4.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1280 -146.1009 -149.2890 1.5669 -1.7379 2.4173

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