GENERAL INFO

Title: 000190081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 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: -2450.90844654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9365 -2.4065 -0.6484 2.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1523 -141.9316 -153.9446 -3.9073 -5.3016 7.8539

JOB |

Energies

Energy Value Units
SCF Done: -2450.90849149 Eh
Zero-point correction 0.139658 Eh
Thermal correction to Energy 0.159864 Eh
Thermal correction to Enthalpy 0.160808 Eh
Thermal correction to Gibbs Free Energy 0.087862 Eh
Sum of electronic and zero-point Energies -2450.768833 Eh
Sum of electronic and thermal Energies -2450.748627 Eh
Sum of electronic and thermal Enthalpies -2450.747683 Eh
Sum of electronic and thermal Free Energies -2450.820630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1996 0.4028 2.3422 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2889 -157.7656 -138.8812 -2.8164 8.6939 0.1118

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