GENERAL INFO

Title: 000223101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClFO
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: -904.825235243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0376 3.3062 0.0002 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8435 -60.7236 -66.3995 -9.1192 -0.0004 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -904.825234610 Eh
Zero-point correction 0.112249 Eh
Thermal correction to Energy 0.121503 Eh
Thermal correction to Enthalpy 0.122447 Eh
Thermal correction to Gibbs Free Energy 0.077402 Eh
Sum of electronic and zero-point Energies -904.712986 Eh
Sum of electronic and thermal Energies -904.703732 Eh
Sum of electronic and thermal Enthalpies -904.702788 Eh
Sum of electronic and thermal Free Energies -904.747833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0238 -3.3146 0.0002 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5918 -60.9454 -66.3995 -10.1061 0.0004 -0.0006

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