GENERAL INFO

Title: 000260342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H9Cl4N
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: -2623.02526221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3655 -3.2519 -0.0001 4.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9233 -163.3110 -171.0484 12.9712 0.0011 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2623.02526015 Eh
Zero-point correction 0.218499 Eh
Thermal correction to Energy 0.237751 Eh
Thermal correction to Enthalpy 0.238695 Eh
Thermal correction to Gibbs Free Energy 0.169018 Eh
Sum of electronic and zero-point Energies -2622.806761 Eh
Sum of electronic and thermal Energies -2622.787509 Eh
Sum of electronic and thermal Enthalpies -2622.786565 Eh
Sum of electronic and thermal Free Energies -2622.856242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4160 3.1988 -0.0012 4.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2555 -163.1132 -171.0481 -14.4024 0.0039 -0.0022

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