GENERAL INFO

Title: 000263688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3F
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: -1905.45176031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9351 -1.8157 0.4291 3.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9844 -104.3996 -111.0133 5.9864 0.9330 -0.1481

JOB |

Energies

Energy Value Units
SCF Done: -1905.45176977 Eh
Zero-point correction 0.198740 Eh
Thermal correction to Energy 0.214667 Eh
Thermal correction to Enthalpy 0.215611 Eh
Thermal correction to Gibbs Free Energy 0.155392 Eh
Sum of electronic and zero-point Energies -1905.253030 Eh
Sum of electronic and thermal Energies -1905.237103 Eh
Sum of electronic and thermal Enthalpies -1905.236159 Eh
Sum of electronic and thermal Free Energies -1905.296378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9505 1.8149 0.3073 3.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6916 -104.4667 -110.8488 6.9572 -0.2035 0.1631

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