GENERAL INFO

Title: 000036851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 F 1 N 2 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: -1205.71876149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8431 -0.1061 0.0717 3.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8011 -103.3033 -107.5685 3.8598 -0.6052 -0.1223

JOB |

Energies

Energy Value Units
SCF Done: -1205.71875461 Eh
Zero-point correction 0.175086 Eh
Thermal correction to Energy 0.189111 Eh
Thermal correction to Enthalpy 0.190055 Eh
Thermal correction to Gibbs Free Energy 0.132347 Eh
Sum of electronic and zero-point Energies -1205.543668 Eh
Sum of electronic and thermal Energies -1205.529644 Eh
Sum of electronic and thermal Enthalpies -1205.528700 Eh
Sum of electronic and thermal Free Energies -1205.586408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8445 -0.0737 0.0050 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3474 -103.3716 -107.5846 -3.6375 -0.0013 0.0124

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