GENERAL INFO

Title: 000245487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl4NO
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: -2545.97524156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7810 0.2964 -2.8124 3.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5628 -146.3046 -153.4666 2.1114 -11.0858 3.2704

JOB |

Energies

Energy Value Units
SCF Done: -2545.97525210 Eh
Zero-point correction 0.199238 Eh
Thermal correction to Energy 0.218768 Eh
Thermal correction to Enthalpy 0.219713 Eh
Thermal correction to Gibbs Free Energy 0.149263 Eh
Sum of electronic and zero-point Energies -2545.776015 Eh
Sum of electronic and thermal Energies -2545.756484 Eh
Sum of electronic and thermal Enthalpies -2545.755540 Eh
Sum of electronic and thermal Free Energies -2545.825989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9040 0.3949 -2.7184 3.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5085 -146.8969 -154.3470 2.1226 -10.1763 4.3585

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