GENERAL INFO

Title: 000183610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 1 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: -1262.61778668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8141 -1.4570 1.8260 4.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4949 -109.9967 -104.0842 -3.6492 -12.3737 8.2551

JOB |

Energies

Energy Value Units
SCF Done: -1262.61778154 Eh
Zero-point correction 0.159029 Eh
Thermal correction to Energy 0.173572 Eh
Thermal correction to Enthalpy 0.174517 Eh
Thermal correction to Gibbs Free Energy 0.115857 Eh
Sum of electronic and zero-point Energies -1262.458752 Eh
Sum of electronic and thermal Energies -1262.444209 Eh
Sum of electronic and thermal Enthalpies -1262.443265 Eh
Sum of electronic and thermal Free Energies -1262.501925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8767 0.9485 -2.0193 4.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8684 -107.3573 -105.3148 4.1726 11.5587 9.5123

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