GENERAL INFO

Title: 000228516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl4O
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: -2301.54553774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 -0.0005 1.6180 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9135 -121.4814 -117.8508 -0.0225 1.7380 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -2301.54553160 Eh
Zero-point correction 0.174601 Eh
Thermal correction to Energy 0.190503 Eh
Thermal correction to Enthalpy 0.191447 Eh
Thermal correction to Gibbs Free Energy 0.128390 Eh
Sum of electronic and zero-point Energies -2301.370931 Eh
Sum of electronic and thermal Energies -2301.355029 Eh
Sum of electronic and thermal Enthalpies -2301.354085 Eh
Sum of electronic and thermal Free Energies -2301.417142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4280 0.0011 1.6314 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1101 -121.4816 -117.8409 -0.0250 2.3160 -0.0052

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