GENERAL INFO

Title: 000247752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2N2O
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: -1411.31177028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9111 6.0481 0.0016 6.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2712 -88.8784 -88.9407 -13.8534 -0.0034 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1411.31176973 Eh
Zero-point correction 0.106233 Eh
Thermal correction to Energy 0.116725 Eh
Thermal correction to Enthalpy 0.117669 Eh
Thermal correction to Gibbs Free Energy 0.068991 Eh
Sum of electronic and zero-point Energies -1411.205537 Eh
Sum of electronic and thermal Energies -1411.195045 Eh
Sum of electronic and thermal Enthalpies -1411.194101 Eh
Sum of electronic and thermal Free Energies -1411.242779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1293 6.3415 0.0016 6.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3656 -99.8571 -88.9409 -15.7014 -0.0030 -0.0043

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