GENERAL INFO

Title: 000296150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7ClN2O4
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: -1406.81641881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1763 0.4348 -1.2655 3.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3885 -132.9570 -132.4932 -26.9215 -16.2216 -5.8236

JOB |

Energies

Energy Value Units
SCF Done: -1406.81637762 Eh
Zero-point correction 0.182967 Eh
Thermal correction to Energy 0.199619 Eh
Thermal correction to Enthalpy 0.200563 Eh
Thermal correction to Gibbs Free Energy 0.136419 Eh
Sum of electronic and zero-point Energies -1406.633411 Eh
Sum of electronic and thermal Energies -1406.616759 Eh
Sum of electronic and thermal Enthalpies -1406.615814 Eh
Sum of electronic and thermal Free Energies -1406.679958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0978 -0.3489 -1.4711 3.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1656 -135.5809 -127.8358 -33.0179 -1.2376 -0.8502

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