GENERAL INFO

Title: 000130129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 8 O 1
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: -1437.11777943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 3.5498 -0.7217 4.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2617 -120.3972 -140.5181 5.1027 -10.2732 -6.0432

JOB |

Energies

Energy Value Units
SCF Done: -1437.11782112 Eh
Zero-point correction 0.259239 Eh
Thermal correction to Energy 0.279677 Eh
Thermal correction to Enthalpy 0.280621 Eh
Thermal correction to Gibbs Free Energy 0.209241 Eh
Sum of electronic and zero-point Energies -1436.858582 Eh
Sum of electronic and thermal Energies -1436.838144 Eh
Sum of electronic and thermal Enthalpies -1436.837200 Eh
Sum of electronic and thermal Free Energies -1436.908581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9391 -3.6409 -0.0188 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4283 -118.2047 -143.0746 -6.9509 0.0758 -0.0095

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