GENERAL INFO

Title: 000144097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 F 7 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: -1426.07336335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2052 -1.3509 -0.1176 1.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1582 -84.4741 -85.5550 10.7939 0.7456 -0.1532

JOB |

Energies

Energy Value Units
SCF Done: -1426.07334436 Eh
Zero-point correction 0.095987 Eh
Thermal correction to Energy 0.110679 Eh
Thermal correction to Enthalpy 0.111623 Eh
Thermal correction to Gibbs Free Energy 0.050608 Eh
Sum of electronic and zero-point Energies -1425.977358 Eh
Sum of electronic and thermal Energies -1425.962666 Eh
Sum of electronic and thermal Enthalpies -1425.961721 Eh
Sum of electronic and thermal Free Energies -1426.022737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2916 -1.0453 0.7282 1.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0023 -86.5439 -84.9656 10.1526 -6.2848 -0.1043

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