GENERAL INFO

Title: 000155923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 F 3 O 2
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: -1257.98815142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7259 -1.8787 2.1203 4.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3920 -90.3387 -97.1155 -3.9936 -3.0394 -0.7414

JOB |

Energies

Energy Value Units
SCF Done: -1257.98812389 Eh
Zero-point correction 0.175262 Eh
Thermal correction to Energy 0.191495 Eh
Thermal correction to Enthalpy 0.192439 Eh
Thermal correction to Gibbs Free Energy 0.129536 Eh
Sum of electronic and zero-point Energies -1257.812862 Eh
Sum of electronic and thermal Energies -1257.796629 Eh
Sum of electronic and thermal Enthalpies -1257.795684 Eh
Sum of electronic and thermal Free Energies -1257.858588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0849 2.2366 0.4679 4.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1193 -91.5357 -94.2920 2.2795 4.3528 -3.7396

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