GENERAL INFO

Title: 000187582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 2 F 5 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: -1991.53541585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4903 -1.3461 -0.7277 1.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9162 -127.7164 -144.2434 -9.3666 -4.7216 8.8840

JOB |

Energies

Energy Value Units
SCF Done: -1991.53543322 Eh
Zero-point correction 0.149283 Eh
Thermal correction to Energy 0.168177 Eh
Thermal correction to Enthalpy 0.169121 Eh
Thermal correction to Gibbs Free Energy 0.099549 Eh
Sum of electronic and zero-point Energies -1991.386150 Eh
Sum of electronic and thermal Energies -1991.367256 Eh
Sum of electronic and thermal Enthalpies -1991.366312 Eh
Sum of electronic and thermal Free Energies -1991.435884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4028 0.2260 1.5391 1.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5167 -148.0375 -124.4911 1.5668 -11.2144 -1.3186

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