GENERAL INFO

Title: 000144246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77359
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: -1374.41954556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2665 -0.8358 -1.7284 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2710 -82.5344 -86.7856 -9.6275 -1.9286 -3.0324

JOB |

Energies

Energy Value Units
SCF Done: -1374.41955819 Eh
Zero-point correction 0.121684 Eh
Thermal correction to Energy 0.133544 Eh
Thermal correction to Enthalpy 0.134489 Eh
Thermal correction to Gibbs Free Energy 0.082306 Eh
Sum of electronic and zero-point Energies -1374.297874 Eh
Sum of electronic and thermal Energies -1374.286014 Eh
Sum of electronic and thermal Enthalpies -1374.285070 Eh
Sum of electronic and thermal Free Energies -1374.337252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3562 -0.4710 -1.7969 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7934 -77.1454 -87.3581 -8.9208 -2.8276 -3.0014

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