GENERAL INFO

Title: 000065855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 1 N 3 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: -1466.14295876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7953 0.5343 1.3205 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3015 -124.5438 -125.9847 -10.4653 3.0934 7.5789

JOB |

Energies

Energy Value Units
SCF Done: -1466.14292698 Eh
Zero-point correction 0.295715 Eh
Thermal correction to Energy 0.318037 Eh
Thermal correction to Enthalpy 0.318981 Eh
Thermal correction to Gibbs Free Energy 0.241005 Eh
Sum of electronic and zero-point Energies -1465.847212 Eh
Sum of electronic and thermal Energies -1465.824890 Eh
Sum of electronic and thermal Enthalpies -1465.823946 Eh
Sum of electronic and thermal Free Energies -1465.901921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8227 0.5405 1.3011 1.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6986 -124.1845 -125.3893 -9.6889 1.6079 7.1060

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