GENERAL INFO

Title: 000170808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 N 4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1598.22332684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1184 0.0001 3.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
42.4396 -82.2226 -109.2763 0.0002 4.0951 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1598.22331714 Eh
Zero-point correction 0.154881 Eh
Thermal correction to Energy 0.170262 Eh
Thermal correction to Enthalpy 0.171206 Eh
Thermal correction to Gibbs Free Energy 0.110468 Eh
Sum of electronic and zero-point Energies -1598.068436 Eh
Sum of electronic and thermal Energies -1598.053055 Eh
Sum of electronic and thermal Enthalpies -1598.052111 Eh
Sum of electronic and thermal Free Energies -1598.112849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.2321 -0.0001 6.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
42.0036 -79.1915 -108.8407 -0.0001 -9.0929 0.0001

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