GENERAL INFO

Title: 000222457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O6
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: -1561.79948337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4485 -1.6302 -2.4235 5.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3159 -155.4892 -142.4553 11.1794 5.1846 -3.4344

JOB |

Energies

Energy Value Units
SCF Done: -1561.79946520 Eh
Zero-point correction 0.280031 Eh
Thermal correction to Energy 0.301772 Eh
Thermal correction to Enthalpy 0.302716 Eh
Thermal correction to Gibbs Free Energy 0.225633 Eh
Sum of electronic and zero-point Energies -1561.519434 Eh
Sum of electronic and thermal Energies -1561.497694 Eh
Sum of electronic and thermal Enthalpies -1561.496749 Eh
Sum of electronic and thermal Free Energies -1561.573832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 4.1020 2.4922 5.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5841 -145.3984 -141.9898 0.2876 -4.3943 0.7119

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