GENERAL INFO

Title: 000280501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO4
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: -1314.68000794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8592 1.3278 -1.4630 7.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2235 -103.3752 -115.2492 0.4144 1.8457 -4.2918

JOB |

Energies

Energy Value Units
SCF Done: -1314.68000338 Eh
Zero-point correction 0.182907 Eh
Thermal correction to Energy 0.199079 Eh
Thermal correction to Enthalpy 0.200023 Eh
Thermal correction to Gibbs Free Energy 0.137017 Eh
Sum of electronic and zero-point Energies -1314.497096 Eh
Sum of electronic and thermal Energies -1314.480924 Eh
Sum of electronic and thermal Enthalpies -1314.479980 Eh
Sum of electronic and thermal Free Energies -1314.542987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7603 2.2593 -0.3817 7.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9237 -102.5171 -115.3077 -0.4569 2.9610 3.6624

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