GENERAL INFO

Title: 000086421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 F 2 N 1 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: -1978.12449256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7427 -2.1185 -0.5112 2.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4107 -140.6685 -145.1960 -7.4498 -7.3412 3.7437

JOB |

Energies

Energy Value Units
SCF Done: -1978.12441312 Eh
Zero-point correction 0.253167 Eh
Thermal correction to Energy 0.275634 Eh
Thermal correction to Enthalpy 0.276579 Eh
Thermal correction to Gibbs Free Energy 0.197661 Eh
Sum of electronic and zero-point Energies -1977.871247 Eh
Sum of electronic and thermal Energies -1977.848779 Eh
Sum of electronic and thermal Enthalpies -1977.847835 Eh
Sum of electronic and thermal Free Energies -1977.926752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9200 1.9771 -0.7375 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9945 -135.4982 -147.4025 6.9104 1.6937 -0.1474

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