GENERAL INFO

Title: 000108957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Cl 2 N 1 O 4
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: -1810.89707598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4480 1.8936 0.0014 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6188 -145.7471 -136.1130 24.7571 0.0029 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1810.89711094 Eh
Zero-point correction 0.156912 Eh
Thermal correction to Energy 0.173969 Eh
Thermal correction to Enthalpy 0.174913 Eh
Thermal correction to Gibbs Free Energy 0.109006 Eh
Sum of electronic and zero-point Energies -1810.740199 Eh
Sum of electronic and thermal Energies -1810.723142 Eh
Sum of electronic and thermal Enthalpies -1810.722198 Eh
Sum of electronic and thermal Free Energies -1810.788105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3448 1.9153 0.0014 1.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1411 -149.2214 -136.1137 23.8408 0.0034 0.0018

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