GENERAL INFO

Title: 000006371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 2 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: -1033.13941275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9225 0.0000 0.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5602 -38.3693 -35.1209 -0.0004 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1033.13941275 Eh
Zero-point correction 0.009458 Eh
Thermal correction to Energy 0.013596 Eh
Thermal correction to Enthalpy 0.014540 Eh
Thermal correction to Gibbs Free Energy -0.018731 Eh
Sum of electronic and zero-point Energies -1033.129955 Eh
Sum of electronic and thermal Energies -1033.125817 Eh
Sum of electronic and thermal Enthalpies -1033.124873 Eh
Sum of electronic and thermal Free Energies -1033.158144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.9225 0.0000 0.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5602 -38.9560 -35.1209 -0.0001 0.0000 -0.0001

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