GENERAL INFO

Title: 000184917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 4 N 1 O 1
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: -2507.90104671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4063 0.5408 3.4463 5.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2179 -147.6763 -141.3944 6.7116 18.9540 0.4488

JOB |

Energies

Energy Value Units
SCF Done: -2507.90100574 Eh
Zero-point correction 0.192851 Eh
Thermal correction to Energy 0.211272 Eh
Thermal correction to Enthalpy 0.212216 Eh
Thermal correction to Gibbs Free Energy 0.143703 Eh
Sum of electronic and zero-point Energies -2507.708154 Eh
Sum of electronic and thermal Energies -2507.689733 Eh
Sum of electronic and thermal Enthalpies -2507.688789 Eh
Sum of electronic and thermal Free Energies -2507.757303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3944 -2.0581 2.8351 5.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6789 -146.0432 -143.3077 15.8939 -15.9141 -2.6235

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