GENERAL INFO

Title: 000059047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 5 O 3
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: -1454.16972436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2300 0.6681 -3.9760 4.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4327 -97.2758 -102.1716 2.2764 -3.2355 -3.8425

JOB |

Energies

Energy Value Units
SCF Done: -1454.16968752 Eh
Zero-point correction 0.130374 Eh
Thermal correction to Energy 0.146202 Eh
Thermal correction to Enthalpy 0.147146 Eh
Thermal correction to Gibbs Free Energy 0.087103 Eh
Sum of electronic and zero-point Energies -1454.039314 Eh
Sum of electronic and thermal Energies -1454.023486 Eh
Sum of electronic and thermal Enthalpies -1454.022542 Eh
Sum of electronic and thermal Free Energies -1454.082584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5064 -0.9186 -3.8995 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2649 -96.5750 -103.1167 1.7576 3.4702 3.4200

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