GENERAL INFO

Title: 000214986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2N2O3
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: -1718.63735949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6160 -1.6801 2.0603 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0091 -139.5318 -118.7147 -7.8968 11.3272 -6.7209

JOB |

Energies

Energy Value Units
SCF Done: -1718.63740353 Eh
Zero-point correction 0.226707 Eh
Thermal correction to Energy 0.245032 Eh
Thermal correction to Enthalpy 0.245976 Eh
Thermal correction to Gibbs Free Energy 0.176055 Eh
Sum of electronic and zero-point Energies -1718.410697 Eh
Sum of electronic and thermal Energies -1718.392371 Eh
Sum of electronic and thermal Enthalpies -1718.391427 Eh
Sum of electronic and thermal Free Energies -1718.461349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6805 -2.3388 -1.2293 2.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2300 -114.9296 -142.0631 -11.4960 -4.1717 1.5199

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