GENERAL INFO

Title: 000179080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 F 2 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: -1399.32771516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 -0.9385 -1.7097 2.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4716 -120.8468 -124.8661 11.7799 10.1872 -2.7896

JOB |

Energies

Energy Value Units
SCF Done: -1399.32768233 Eh
Zero-point correction 0.209159 Eh
Thermal correction to Energy 0.226365 Eh
Thermal correction to Enthalpy 0.227310 Eh
Thermal correction to Gibbs Free Energy 0.161285 Eh
Sum of electronic and zero-point Energies -1399.118524 Eh
Sum of electronic and thermal Energies -1399.101317 Eh
Sum of electronic and thermal Enthalpies -1399.100373 Eh
Sum of electronic and thermal Free Energies -1399.166397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6918 -1.8372 -0.6162 2.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5074 -124.7841 -120.3406 15.4759 -0.9807 -3.1452

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