GENERAL INFO

Title: 000053392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 F 5 O 2
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: -2146.34999234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0398 -0.8125 -1.4106 1.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5783 -156.2154 -147.7757 -6.8684 -13.1028 2.4086

JOB |

Energies

Energy Value Units
SCF Done: -2146.34993231 Eh
Zero-point correction 0.228296 Eh
Thermal correction to Energy 0.252882 Eh
Thermal correction to Enthalpy 0.253827 Eh
Thermal correction to Gibbs Free Energy 0.169265 Eh
Sum of electronic and zero-point Energies -2146.121636 Eh
Sum of electronic and thermal Energies -2146.097050 Eh
Sum of electronic and thermal Enthalpies -2146.096106 Eh
Sum of electronic and thermal Free Energies -2146.180667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0183 1.0939 -1.2064 1.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5281 -153.5763 -148.8687 -7.8595 10.2227 -4.8094

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