GENERAL INFO

Title: 000144937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 F 1 O 1
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: -982.159543315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 1.2683 -1.9891 2.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7720 -74.9544 -76.8276 -4.8792 5.0376 -3.0556

JOB |

Energies

Energy Value Units
SCF Done: -982.159571759 Eh
Zero-point correction 0.145896 Eh
Thermal correction to Energy 0.157161 Eh
Thermal correction to Enthalpy 0.158105 Eh
Thermal correction to Gibbs Free Energy 0.107629 Eh
Sum of electronic and zero-point Energies -982.013675 Eh
Sum of electronic and thermal Energies -982.002411 Eh
Sum of electronic and thermal Enthalpies -982.001467 Eh
Sum of electronic and thermal Free Energies -982.051943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1148 -0.6174 2.2916 2.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7268 -77.0896 -75.8454 3.2740 -6.1898 -2.4553

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