GENERAL INFO

Title: 000263689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3FO
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: -1980.60232221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9348 0.0858 -0.4338 1.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9071 -102.0936 -117.0015 -0.1720 -0.2816 0.2538

JOB |

Energies

Energy Value Units
SCF Done: -1980.60234427 Eh
Zero-point correction 0.201639 Eh
Thermal correction to Energy 0.219875 Eh
Thermal correction to Enthalpy 0.220819 Eh
Thermal correction to Gibbs Free Energy 0.154827 Eh
Sum of electronic and zero-point Energies -1980.400706 Eh
Sum of electronic and thermal Energies -1980.382469 Eh
Sum of electronic and thermal Enthalpies -1980.381525 Eh
Sum of electronic and thermal Free Energies -1980.447518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9348 -0.1467 -0.4171 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4373 -102.1398 -116.9234 -1.0294 0.8476 0.0089

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