GENERAL INFO

Title: 000286826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O5
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: -1409.40785366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6899 -3.0601 -1.2490 6.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3312 -121.1504 -132.7864 3.5965 2.7457 1.2712

JOB |

Energies

Energy Value Units
SCF Done: -1409.40771385 Eh
Zero-point correction 0.244530 Eh
Thermal correction to Energy 0.262809 Eh
Thermal correction to Enthalpy 0.263753 Eh
Thermal correction to Gibbs Free Energy 0.194637 Eh
Sum of electronic and zero-point Energies -1409.163184 Eh
Sum of electronic and thermal Energies -1409.144905 Eh
Sum of electronic and thermal Enthalpies -1409.143960 Eh
Sum of electronic and thermal Free Energies -1409.213077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9608 1.4041 -2.4062 6.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6982 -130.7504 -124.0790 3.4372 -4.0936 -3.9137

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