GENERAL INFO

Title: 000281569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O3
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: -1293.66470144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5833 1.6809 0.0008 1.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2090 -110.2381 -116.7420 -22.6125 0.0033 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1293.66474534 Eh
Zero-point correction 0.176013 Eh
Thermal correction to Energy 0.190582 Eh
Thermal correction to Enthalpy 0.191526 Eh
Thermal correction to Gibbs Free Energy 0.133382 Eh
Sum of electronic and zero-point Energies -1293.488732 Eh
Sum of electronic and thermal Energies -1293.474163 Eh
Sum of electronic and thermal Enthalpies -1293.473219 Eh
Sum of electronic and thermal Free Energies -1293.531363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4620 1.7180 0.0008 1.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0948 -113.2638 -116.7436 -25.7012 0.0029 0.0048

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