GENERAL INFO

Title: 000288426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO6
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: -1467.44121612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0828 -1.0020 5.5500 7.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6220 -108.6884 -136.7955 -2.6670 3.7168 -3.4048

JOB |

Energies

Energy Value Units
SCF Done: -1467.44120926 Eh
Zero-point correction 0.234552 Eh
Thermal correction to Energy 0.255144 Eh
Thermal correction to Enthalpy 0.256088 Eh
Thermal correction to Gibbs Free Energy 0.183230 Eh
Sum of electronic and zero-point Energies -1467.206657 Eh
Sum of electronic and thermal Energies -1467.186065 Eh
Sum of electronic and thermal Enthalpies -1467.185121 Eh
Sum of electronic and thermal Free Energies -1467.257979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3033 1.2095 -5.2971 7.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9549 -109.1315 -137.0303 2.8721 -4.3046 -3.6780

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