GENERAL INFO

Title: 000232576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl3O2
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: -1922.09184283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3719 -2.5015 1.7465 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3676 -109.1121 -113.2991 2.5700 -1.4235 -2.6514

JOB |

Energies

Energy Value Units
SCF Done: -1922.09180037 Eh
Zero-point correction 0.274620 Eh
Thermal correction to Energy 0.294660 Eh
Thermal correction to Enthalpy 0.295604 Eh
Thermal correction to Gibbs Free Energy 0.223832 Eh
Sum of electronic and zero-point Energies -1921.817181 Eh
Sum of electronic and thermal Energies -1921.797140 Eh
Sum of electronic and thermal Enthalpies -1921.796196 Eh
Sum of electronic and thermal Free Energies -1921.867968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1509 4.2758 1.0351 4.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0146 -111.0070 -113.8162 3.1402 1.4652 1.7189

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