GENERAL INFO

Title: 000072781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 N 2 O 1
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: -1374.31631327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0177 -0.5889 -1.3283 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7680 -78.1373 -84.0888 -10.6167 0.2200 -2.3884

JOB |

Energies

Energy Value Units
SCF Done: -1374.31625118 Eh
Zero-point correction 0.118014 Eh
Thermal correction to Energy 0.130202 Eh
Thermal correction to Enthalpy 0.131146 Eh
Thermal correction to Gibbs Free Energy 0.077823 Eh
Sum of electronic and zero-point Energies -1374.198237 Eh
Sum of electronic and thermal Energies -1374.186050 Eh
Sum of electronic and thermal Enthalpies -1374.185105 Eh
Sum of electronic and thermal Free Energies -1374.238428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1912 -0.5316 1.0481 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8363 -77.4612 -84.4013 10.2583 1.8620 1.7464

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