GENERAL INFO

Title: 000033193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -980.936852981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4366 1.6543 -0.2235 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6440 -72.6442 -77.8129 -3.9219 0.5218 -0.7974

JOB |

Energies

Energy Value Units
SCF Done: -980.936880851 Eh
Zero-point correction 0.122914 Eh
Thermal correction to Energy 0.133714 Eh
Thermal correction to Enthalpy 0.134659 Eh
Thermal correction to Gibbs Free Energy 0.084276 Eh
Sum of electronic and zero-point Energies -980.813967 Eh
Sum of electronic and thermal Energies -980.803166 Eh
Sum of electronic and thermal Enthalpies -980.802222 Eh
Sum of electronic and thermal Free Energies -980.852604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3242 -1.6946 -0.0046 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7511 -73.4198 -77.9336 3.8720 -0.0203 -0.0413

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