GENERAL INFO

Title: 000155057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 2 O 3
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: -1716.21243448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1819 3.4930 0.8656 5.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5585 -139.1405 -124.0407 -16.8942 -4.0427 -4.1770

JOB |

Energies

Energy Value Units
SCF Done: -1716.21241363 Eh
Zero-point correction 0.179256 Eh
Thermal correction to Energy 0.196601 Eh
Thermal correction to Enthalpy 0.197545 Eh
Thermal correction to Gibbs Free Energy 0.131503 Eh
Sum of electronic and zero-point Energies -1716.033157 Eh
Sum of electronic and thermal Energies -1716.015812 Eh
Sum of electronic and thermal Enthalpies -1716.014868 Eh
Sum of electronic and thermal Free Energies -1716.080911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2217 -3.3464 1.1878 5.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2387 -137.5784 -125.6121 -17.8240 6.0475 6.2864

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