GENERAL INFO

Title: 000189471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2258.43994141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6534 -2.4445 3.0394 4.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9801 -112.6456 -109.7867 -7.5884 -2.1456 -1.0623

JOB |

Energies

Energy Value Units
SCF Done: -2258.43999575 Eh
Zero-point correction 0.146776 Eh
Thermal correction to Energy 0.161327 Eh
Thermal correction to Enthalpy 0.162271 Eh
Thermal correction to Gibbs Free Energy 0.104139 Eh
Sum of electronic and zero-point Energies -2258.293220 Eh
Sum of electronic and thermal Energies -2258.278668 Eh
Sum of electronic and thermal Enthalpies -2258.277724 Eh
Sum of electronic and thermal Free Energies -2258.335856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2827 -2.5438 3.2512 4.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9970 -114.2726 -108.7066 -9.4397 -0.4169 -0.7262

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