GENERAL INFO

Title: 000067677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 F 3 N 1 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: -1389.19422411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8577 3.2460 0.3086 4.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6203 -103.0878 -115.0531 -3.2150 -4.3967 2.3004

JOB |

Energies

Energy Value Units
SCF Done: -1389.19423058 Eh
Zero-point correction 0.191682 Eh
Thermal correction to Energy 0.208625 Eh
Thermal correction to Enthalpy 0.209569 Eh
Thermal correction to Gibbs Free Energy 0.144354 Eh
Sum of electronic and zero-point Energies -1389.002548 Eh
Sum of electronic and thermal Energies -1388.985606 Eh
Sum of electronic and thermal Enthalpies -1388.984661 Eh
Sum of electronic and thermal Free Energies -1389.049876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 3.4204 0.3494 4.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2727 -103.1070 -115.0362 -6.3186 -4.8020 2.0370

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