GENERAL INFO

Title: 000184055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 3
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: -1411.43961636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5788 4.0494 -3.0205 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3829 -152.4513 -119.6861 13.7685 0.6868 -7.2843

JOB |

Energies

Energy Value Units
SCF Done: -1411.43965847 Eh
Zero-point correction 0.257305 Eh
Thermal correction to Energy 0.276717 Eh
Thermal correction to Enthalpy 0.277661 Eh
Thermal correction to Gibbs Free Energy 0.207928 Eh
Sum of electronic and zero-point Energies -1411.182354 Eh
Sum of electronic and thermal Energies -1411.162941 Eh
Sum of electronic and thermal Enthalpies -1411.161997 Eh
Sum of electronic and thermal Free Energies -1411.231730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3594 -4.0642 -1.6740 6.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6783 -145.6557 -123.5287 12.2546 -4.1202 14.3691

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