GENERAL INFO

Title: 000198633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 4 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: -1274.62180294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2434 3.1494 0.0228 3.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2910 -83.4849 -92.3001 5.8834 0.0459 0.0353

JOB |

Energies

Energy Value Units
SCF Done: -1274.62182176 Eh
Zero-point correction 0.100976 Eh
Thermal correction to Energy 0.112401 Eh
Thermal correction to Enthalpy 0.113345 Eh
Thermal correction to Gibbs Free Energy 0.062731 Eh
Sum of electronic and zero-point Energies -1274.520846 Eh
Sum of electronic and thermal Energies -1274.509421 Eh
Sum of electronic and thermal Enthalpies -1274.508477 Eh
Sum of electronic and thermal Free Energies -1274.559091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 3.1584 -0.0119 3.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4648 -83.8627 -92.3002 -8.3034 0.0348 -0.0045

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