GENERAL INFO

Title: 000080277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 F 4 N 3 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: -2059.44177482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2641 -2.1153 -0.8959 2.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6575 -146.4655 -140.1035 -3.3480 10.8682 0.5421

JOB |

Energies

Energy Value Units
SCF Done: -2059.44176101 Eh
Zero-point correction 0.228711 Eh
Thermal correction to Energy 0.250907 Eh
Thermal correction to Enthalpy 0.251851 Eh
Thermal correction to Gibbs Free Energy 0.169426 Eh
Sum of electronic and zero-point Energies -2059.213050 Eh
Sum of electronic and thermal Energies -2059.190854 Eh
Sum of electronic and thermal Enthalpies -2059.189910 Eh
Sum of electronic and thermal Free Energies -2059.272335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 -2.1845 -0.7583 2.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4246 -146.9346 -140.7866 -7.2552 12.1882 3.1896

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