GENERAL INFO

Title: 000093228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 2 F 1 N 1 O 2
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: -1607.61906524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2754 0.0000 -0.0001 1.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8936 -109.8827 -101.9758 0.0007 0.0003 7.2001

JOB |

Energies

Energy Value Units
SCF Done: -1607.61906627 Eh
Zero-point correction 0.118079 Eh
Thermal correction to Energy 0.131770 Eh
Thermal correction to Enthalpy 0.132714 Eh
Thermal correction to Gibbs Free Energy 0.075823 Eh
Sum of electronic and zero-point Energies -1607.500987 Eh
Sum of electronic and thermal Energies -1607.487296 Eh
Sum of electronic and thermal Enthalpies -1607.486352 Eh
Sum of electronic and thermal Free Energies -1607.543243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 0.0000 0.0001 1.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2939 -110.6610 -101.1975 -0.0006 0.0003 -6.7143

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