GENERAL INFO

Title: 000260353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl2F3N2O
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: -1637.42429524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1785 0.1262 -2.5441 3.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8438 -114.3617 -96.2388 0.3982 0.4979 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -1637.42427529 Eh
Zero-point correction 0.157537 Eh
Thermal correction to Energy 0.173658 Eh
Thermal correction to Enthalpy 0.174603 Eh
Thermal correction to Gibbs Free Energy 0.107720 Eh
Sum of electronic and zero-point Energies -1637.266738 Eh
Sum of electronic and thermal Energies -1637.250617 Eh
Sum of electronic and thermal Enthalpies -1637.249673 Eh
Sum of electronic and thermal Free Energies -1637.316555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0980 -1.9081 -2.7536 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3687 -103.7582 -96.7370 -0.2793 0.0566 -2.0544

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