GENERAL INFO

Title: 000008303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 6 O 1
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: -2949.10249912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 1.1153 0.0049 1.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7983 -100.8148 -95.5840 -0.0335 -0.1219 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -2949.10251130 Eh
Zero-point correction 0.025294 Eh
Thermal correction to Energy 0.037056 Eh
Thermal correction to Enthalpy 0.038000 Eh
Thermal correction to Gibbs Free Energy -0.014978 Eh
Sum of electronic and zero-point Energies -2949.077218 Eh
Sum of electronic and thermal Energies -2949.065455 Eh
Sum of electronic and thermal Enthalpies -2949.064511 Eh
Sum of electronic and thermal Free Energies -2949.117489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 -1.1154 0.0180 1.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7721 -101.1945 -95.6097 -0.0186 0.3074 0.0599

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