GENERAL INFO

Title: 000023299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 1 F 7 N 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: -1650.59551484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4776 -0.6585 1.9868 3.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7206 -124.7328 -110.6773 -2.9720 2.9791 0.6509

JOB |

Energies

Energy Value Units
SCF Done: -1650.59548005 Eh
Zero-point correction 0.131310 Eh
Thermal correction to Energy 0.148842 Eh
Thermal correction to Enthalpy 0.149787 Eh
Thermal correction to Gibbs Free Energy 0.082950 Eh
Sum of electronic and zero-point Energies -1650.464170 Eh
Sum of electronic and thermal Energies -1650.446638 Eh
Sum of electronic and thermal Enthalpies -1650.445693 Eh
Sum of electronic and thermal Free Energies -1650.512530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5522 0.1105 -1.9976 3.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6828 -123.4461 -112.0052 2.3691 -3.4963 4.1244

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