GENERAL INFO

Title: 000247899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3O
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: -1802.95081602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8436 0.0134 -0.0749 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2918 -92.6194 -98.6207 -5.0891 -0.2686 -0.5944

JOB |

Energies

Energy Value Units
SCF Done: -1802.95080865 Eh
Zero-point correction 0.156610 Eh
Thermal correction to Energy 0.170698 Eh
Thermal correction to Enthalpy 0.171643 Eh
Thermal correction to Gibbs Free Energy 0.115066 Eh
Sum of electronic and zero-point Energies -1802.794199 Eh
Sum of electronic and thermal Energies -1802.780110 Eh
Sum of electronic and thermal Enthalpies -1802.779166 Eh
Sum of electronic and thermal Free Energies -1802.835743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8445 -0.0499 -0.0100 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3570 -92.4276 -98.5958 -4.9465 0.2109 0.4554

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