GENERAL INFO

Title: 000095666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 N 2 O 2
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: -1525.73913121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3221 -2.0842 2.2567 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8040 -105.0326 -97.2397 -1.3962 -1.8852 -6.0327

JOB |

Energies

Energy Value Units
SCF Done: -1525.73911068 Eh
Zero-point correction 0.138869 Eh
Thermal correction to Energy 0.151887 Eh
Thermal correction to Enthalpy 0.152831 Eh
Thermal correction to Gibbs Free Energy 0.097014 Eh
Sum of electronic and zero-point Energies -1525.600242 Eh
Sum of electronic and thermal Energies -1525.587224 Eh
Sum of electronic and thermal Enthalpies -1525.586279 Eh
Sum of electronic and thermal Free Energies -1525.642097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5085 -1.7897 -2.4656 3.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9407 -106.0806 -95.8903 3.2311 0.2143 5.5557

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