GENERAL INFO

Title: 000286617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2N2O
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: -1374.48425177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2968 -1.3681 0.4641 1.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3516 -77.2078 -85.8571 10.3521 -3.0999 -3.6282

JOB |

Energies

Energy Value Units
SCF Done: -1374.48424943 Eh
Zero-point correction 0.122894 Eh
Thermal correction to Energy 0.133306 Eh
Thermal correction to Enthalpy 0.134250 Eh
Thermal correction to Gibbs Free Energy 0.086486 Eh
Sum of electronic and zero-point Energies -1374.361356 Eh
Sum of electronic and thermal Energies -1374.350943 Eh
Sum of electronic and thermal Enthalpies -1374.349999 Eh
Sum of electronic and thermal Free Energies -1374.397764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8538 -1.7435 0.0115 1.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0342 -70.1337 -87.1157 7.9047 -0.0313 -0.0361

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