GENERAL INFO

Title: 000246760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2O3
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: -1218.69295120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1784 -2.6931 -1.3330 5.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3031 -101.2070 -103.9411 11.5571 1.9625 -4.6470

JOB |

Energies

Energy Value Units
SCF Done: -1218.69297118 Eh
Zero-point correction 0.183431 Eh
Thermal correction to Energy 0.198732 Eh
Thermal correction to Enthalpy 0.199676 Eh
Thermal correction to Gibbs Free Energy 0.138836 Eh
Sum of electronic and zero-point Energies -1218.509540 Eh
Sum of electronic and thermal Energies -1218.494239 Eh
Sum of electronic and thermal Enthalpies -1218.493295 Eh
Sum of electronic and thermal Free Energies -1218.554135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0152 -3.0118 1.2732 5.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0021 -99.2503 -103.3034 -10.7948 1.1496 4.1078

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