GENERAL INFO

Title: 000238585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClF3O
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: -1220.93863997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3688 4.0453 0.1024 5.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5333 -90.3658 -95.2447 3.4313 7.8891 -1.8291

JOB |

Energies

Energy Value Units
SCF Done: -1220.93864006 Eh
Zero-point correction 0.180672 Eh
Thermal correction to Energy 0.194345 Eh
Thermal correction to Enthalpy 0.195289 Eh
Thermal correction to Gibbs Free Energy 0.138675 Eh
Sum of electronic and zero-point Energies -1220.757968 Eh
Sum of electronic and thermal Energies -1220.744295 Eh
Sum of electronic and thermal Enthalpies -1220.743351 Eh
Sum of electronic and thermal Free Energies -1220.799965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2178 4.0206 1.0983 5.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5449 -90.6288 -93.0369 -6.7674 5.6646 2.0502

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