GENERAL INFO

Title: 000156507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95536
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: -1257.98815276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7263 -1.8786 2.1149 4.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4077 -90.3169 -97.1119 3.9430 3.0630 -0.6956

JOB |

Energies

Energy Value Units
SCF Done: -1257.98812416 Eh
Zero-point correction 0.175260 Eh
Thermal correction to Energy 0.191494 Eh
Thermal correction to Enthalpy 0.192438 Eh
Thermal correction to Gibbs Free Energy 0.129519 Eh
Sum of electronic and zero-point Energies -1257.812864 Eh
Sum of electronic and thermal Energies -1257.796630 Eh
Sum of electronic and thermal Enthalpies -1257.795686 Eh
Sum of electronic and thermal Free Energies -1257.858605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0830 2.2355 0.4683 4.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1083 -91.5560 -94.2805 -2.2877 -4.3469 -3.7395

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