GENERAL INFO

Title: 000287043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O6
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: -1369.28636428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1435 -0.5081 1.0228 5.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1915 -116.8995 -110.4262 9.5278 -5.4122 5.4912

JOB |

Energies

Energy Value Units
SCF Done: -1369.28629128 Eh
Zero-point correction 0.208482 Eh
Thermal correction to Energy 0.225993 Eh
Thermal correction to Enthalpy 0.226938 Eh
Thermal correction to Gibbs Free Energy 0.161795 Eh
Sum of electronic and zero-point Energies -1369.077809 Eh
Sum of electronic and thermal Energies -1369.060298 Eh
Sum of electronic and thermal Enthalpies -1369.059354 Eh
Sum of electronic and thermal Free Energies -1369.124496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8704 -1.8418 0.7995 5.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1202 -117.2644 -108.0504 7.6146 3.9564 -1.8473

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