GENERAL INFO

Title: 000242390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Cl3O4
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: -2071.16312746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3803 -1.8297 -0.4658 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8456 -122.4690 -123.2920 2.5065 0.9591 0.2064

JOB |

Energies

Energy Value Units
SCF Done: -2071.16296549 Eh
Zero-point correction 0.262170 Eh
Thermal correction to Energy 0.283522 Eh
Thermal correction to Enthalpy 0.284466 Eh
Thermal correction to Gibbs Free Energy 0.203660 Eh
Sum of electronic and zero-point Energies -2070.900795 Eh
Sum of electronic and thermal Energies -2070.879443 Eh
Sum of electronic and thermal Enthalpies -2070.878499 Eh
Sum of electronic and thermal Free Energies -2070.959305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2934 -0.0366 -0.4584 2.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9978 -121.9987 -123.2786 -2.0637 0.9156 -0.4022

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