GENERAL INFO

Title: 000274135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O3
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: -1294.79240270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1377 0.2766 0.2546 1.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1083 -116.9421 -114.3647 17.5164 25.9944 3.3836

JOB |

Energies

Energy Value Units
SCF Done: -1294.79237831 Eh
Zero-point correction 0.194536 Eh
Thermal correction to Energy 0.210727 Eh
Thermal correction to Enthalpy 0.211671 Eh
Thermal correction to Gibbs Free Energy 0.147881 Eh
Sum of electronic and zero-point Energies -1294.597843 Eh
Sum of electronic and thermal Energies -1294.581651 Eh
Sum of electronic and thermal Enthalpies -1294.580707 Eh
Sum of electronic and thermal Free Energies -1294.644497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0949 0.4802 -0.0802 1.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8739 -105.9691 -119.2360 26.9895 0.1512 -0.0068

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