GENERAL INFO

Title: 000178658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 4 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2408.60627353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8852 2.7492 1.7792 5.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5662 -109.7431 -119.7383 3.3522 -3.6876 9.0020

JOB |

Energies

Energy Value Units
SCF Done: -2408.60623329 Eh
Zero-point correction 0.137222 Eh
Thermal correction to Energy 0.153382 Eh
Thermal correction to Enthalpy 0.154327 Eh
Thermal correction to Gibbs Free Energy 0.091272 Eh
Sum of electronic and zero-point Energies -2408.469011 Eh
Sum of electronic and thermal Energies -2408.452851 Eh
Sum of electronic and thermal Enthalpies -2408.451907 Eh
Sum of electronic and thermal Free Energies -2408.514961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0271 4.9125 -0.0338 6.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2062 -101.5813 -125.2354 -2.3644 -4.4096 -0.2356

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