GENERAL INFO

Title: 000173578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2 O 6
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: -1446.58908170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7106 -0.3923 -0.4242 3.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1003 -124.3182 -123.8288 9.5622 -1.6171 8.9145

JOB |

Energies

Energy Value Units
SCF Done: -1446.58916474 Eh
Zero-point correction 0.242334 Eh
Thermal correction to Energy 0.261552 Eh
Thermal correction to Enthalpy 0.262497 Eh
Thermal correction to Gibbs Free Energy 0.194397 Eh
Sum of electronic and zero-point Energies -1446.346831 Eh
Sum of electronic and thermal Energies -1446.327612 Eh
Sum of electronic and thermal Enthalpies -1446.326668 Eh
Sum of electronic and thermal Free Energies -1446.394768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1411 -1.9815 0.5545 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6716 -126.8286 -118.7712 3.1420 -2.5980 -6.5355

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