GENERAL INFO

Title: 000222648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO4
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: -1241.04333268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4079 -2.6754 2.3946 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0157 -104.1395 -109.0014 -5.2348 -0.3367 -3.2506

JOB |

Energies

Energy Value Units
SCF Done: -1241.04323120 Eh
Zero-point correction 0.215605 Eh
Thermal correction to Energy 0.232940 Eh
Thermal correction to Enthalpy 0.233884 Eh
Thermal correction to Gibbs Free Energy 0.166346 Eh
Sum of electronic and zero-point Energies -1240.827627 Eh
Sum of electronic and thermal Energies -1240.810292 Eh
Sum of electronic and thermal Enthalpies -1240.809347 Eh
Sum of electronic and thermal Free Energies -1240.876885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 -0.0779 3.6128 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8458 -109.2494 -101.9968 -1.4470 -6.3263 1.4852

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