GENERAL INFO

Title: 000288425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184178
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: -1467.43972218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3339 -0.2751 2.0559 2.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3928 -110.0813 -136.4366 -11.4094 -7.0835 -3.7309

JOB |

Energies

Energy Value Units
SCF Done: -1467.43970044 Eh
Zero-point correction 0.233902 Eh
Thermal correction to Energy 0.255323 Eh
Thermal correction to Enthalpy 0.256268 Eh
Thermal correction to Gibbs Free Energy 0.180436 Eh
Sum of electronic and zero-point Energies -1467.205799 Eh
Sum of electronic and thermal Energies -1467.184377 Eh
Sum of electronic and thermal Enthalpies -1467.183433 Eh
Sum of electronic and thermal Free Energies -1467.259265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2981 0.0586 -2.0790 2.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1351 -109.4955 -135.4339 11.3007 6.4042 -6.4887

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