GENERAL INFO

Title: 000093253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 F 3 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: -1561.49946076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2334 0.7260 -0.4097 6.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7897 -125.4118 -133.4155 -10.0101 3.8703 6.3587

JOB |

Energies

Energy Value Units
SCF Done: -1561.49950778 Eh
Zero-point correction 0.215001 Eh
Thermal correction to Energy 0.235347 Eh
Thermal correction to Enthalpy 0.236292 Eh
Thermal correction to Gibbs Free Energy 0.162184 Eh
Sum of electronic and zero-point Energies -1561.284506 Eh
Sum of electronic and thermal Energies -1561.264160 Eh
Sum of electronic and thermal Enthalpies -1561.263216 Eh
Sum of electronic and thermal Free Energies -1561.337324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2769 -0.1148 -0.3809 6.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0827 -129.6846 -131.2964 -11.5971 -2.0533 -7.2685

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