GENERAL INFO

Title: 000297895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl7NO
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: -3503.03889011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9985 0.3013 -3.2105 3.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4267 -126.0422 -116.4132 1.0907 9.3400 5.4431

JOB |

Energies

Energy Value Units
SCF Done: -3503.03891107 Eh
Zero-point correction 0.060560 Eh
Thermal correction to Energy 0.075849 Eh
Thermal correction to Enthalpy 0.076793 Eh
Thermal correction to Gibbs Free Energy 0.017131 Eh
Sum of electronic and zero-point Energies -3502.978351 Eh
Sum of electronic and thermal Energies -3502.963062 Eh
Sum of electronic and thermal Enthalpies -3502.962118 Eh
Sum of electronic and thermal Free Energies -3503.021780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1529 -0.1801 -3.1678 3.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1790 -125.9613 -116.1307 2.2135 -8.7008 -7.9059

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