GENERAL INFO

Title: 000074391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 F 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -983.344328394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3600 1.8678 1.4161 3.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9481 -75.7029 -75.9985 -6.1822 -6.5069 -7.4569

JOB |

Energies

Energy Value Units
SCF Done: -983.344338401 Eh
Zero-point correction 0.169404 Eh
Thermal correction to Energy 0.180945 Eh
Thermal correction to Enthalpy 0.181889 Eh
Thermal correction to Gibbs Free Energy 0.129741 Eh
Sum of electronic and zero-point Energies -983.174934 Eh
Sum of electronic and thermal Energies -983.163394 Eh
Sum of electronic and thermal Enthalpies -983.162449 Eh
Sum of electronic and thermal Free Energies -983.214598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0456 1.5661 2.1041 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2993 -73.6748 -75.1177 4.8898 5.3717 -5.9337

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