GENERAL INFO

Title: 000128986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 O 5
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: -1372.67222888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9304 -1.0775 1.9573 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2437 -137.1691 -124.8254 5.9523 9.6275 0.0992

JOB |

Energies

Energy Value Units
SCF Done: -1372.67214887 Eh
Zero-point correction 0.261517 Eh
Thermal correction to Energy 0.280764 Eh
Thermal correction to Enthalpy 0.281708 Eh
Thermal correction to Gibbs Free Energy 0.209870 Eh
Sum of electronic and zero-point Energies -1372.410632 Eh
Sum of electronic and thermal Energies -1372.391385 Eh
Sum of electronic and thermal Enthalpies -1372.390441 Eh
Sum of electronic and thermal Free Energies -1372.462279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8509 -0.4161 -2.4009 6.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5520 -133.8335 -124.3378 -7.1659 -8.2949 3.5365

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