GENERAL INFO

Title: 000255006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO3
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: -1776.32046411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4903 7.6001 0.0002 7.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8400 -127.4501 -138.3803 -8.3411 0.0025 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1776.32046353 Eh
Zero-point correction 0.205924 Eh
Thermal correction to Energy 0.222575 Eh
Thermal correction to Enthalpy 0.223519 Eh
Thermal correction to Gibbs Free Energy 0.159841 Eh
Sum of electronic and zero-point Energies -1776.114539 Eh
Sum of electronic and thermal Energies -1776.097889 Eh
Sum of electronic and thermal Enthalpies -1776.096945 Eh
Sum of electronic and thermal Free Energies -1776.160623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 7.6730 0.0026 7.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0094 -127.7355 -138.3804 -12.2663 -0.0009 0.0087

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