GENERAL INFO

Title: 000268700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Cl8N2O2
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: -4322.40794403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -2.0986 -0.0010 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3531 -191.5580 -181.7043 0.0070 7.4719 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -4322.40794389 Eh
Zero-point correction 0.128755 Eh
Thermal correction to Energy 0.151400 Eh
Thermal correction to Enthalpy 0.152344 Eh
Thermal correction to Gibbs Free Energy 0.071589 Eh
Sum of electronic and zero-point Energies -4322.279189 Eh
Sum of electronic and thermal Energies -4322.256544 Eh
Sum of electronic and thermal Enthalpies -4322.255600 Eh
Sum of electronic and thermal Free Energies -4322.336355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 0.0021 0.0027 2.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9817 -195.3656 -181.6920 -0.0008 -0.0029 7.4606

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