GENERAL INFO

Title: 000155694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -1410.28005475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5605 -0.9301 0.9417 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6407 -115.1917 -135.7520 -10.7386 2.0337 -3.8380

JOB |

Energies

Energy Value Units
SCF Done: -1410.28008891 Eh
Zero-point correction 0.236575 Eh
Thermal correction to Energy 0.254737 Eh
Thermal correction to Enthalpy 0.255681 Eh
Thermal correction to Gibbs Free Energy 0.189212 Eh
Sum of electronic and zero-point Energies -1410.043514 Eh
Sum of electronic and thermal Energies -1410.025352 Eh
Sum of electronic and thermal Enthalpies -1410.024408 Eh
Sum of electronic and thermal Free Energies -1410.090877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6067 -0.5210 -0.9799 5.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8804 -116.9522 -135.5273 13.7072 2.7007 4.5850

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