GENERAL INFO

Title: 000225704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6ClNO4
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: -1351.52044932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6055 -4.7738 0.0059 5.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0100 -134.1096 -124.6614 18.9317 -0.0125 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1351.52035796 Eh
Zero-point correction 0.166897 Eh
Thermal correction to Energy 0.181650 Eh
Thermal correction to Enthalpy 0.182594 Eh
Thermal correction to Gibbs Free Energy 0.124411 Eh
Sum of electronic and zero-point Energies -1351.353461 Eh
Sum of electronic and thermal Energies -1351.338708 Eh
Sum of electronic and thermal Enthalpies -1351.337763 Eh
Sum of electronic and thermal Free Energies -1351.395947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9108 5.0909 0.0058 5.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0686 -136.2118 -124.6577 12.8748 0.0135 0.0032

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