GENERAL INFO

Title: 000244754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClF3O
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: -1181.66942848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4597 -0.3647 -0.1623 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9989 -80.2520 -92.1017 -10.6663 3.8092 -5.7014

JOB |

Energies

Energy Value Units
SCF Done: -1181.66947257 Eh
Zero-point correction 0.152069 Eh
Thermal correction to Energy 0.165547 Eh
Thermal correction to Enthalpy 0.166491 Eh
Thermal correction to Gibbs Free Energy 0.110215 Eh
Sum of electronic and zero-point Energies -1181.517404 Eh
Sum of electronic and thermal Energies -1181.503925 Eh
Sum of electronic and thermal Enthalpies -1181.502981 Eh
Sum of electronic and thermal Free Energies -1181.559257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4743 -0.0814 -0.1517 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9227 -91.6280 -81.2999 5.7021 9.7994 6.0964

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