GENERAL INFO

Title: 000124527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1447.58871919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1512 3.3939 -1.9140 6.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2486 -128.8701 -124.7217 10.4912 4.0880 7.7810

JOB |

Energies

Energy Value Units
SCF Done: -1447.58873125 Eh
Zero-point correction 0.250212 Eh
Thermal correction to Energy 0.269505 Eh
Thermal correction to Enthalpy 0.270449 Eh
Thermal correction to Gibbs Free Energy 0.200921 Eh
Sum of electronic and zero-point Energies -1447.338519 Eh
Sum of electronic and thermal Energies -1447.319227 Eh
Sum of electronic and thermal Enthalpies -1447.318282 Eh
Sum of electronic and thermal Free Energies -1447.387810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0955 3.2738 2.2440 6.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7175 -128.1674 -126.2531 -11.3022 2.9841 -8.2166

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