GENERAL INFO

Title: 000283518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClIN2O2
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: -1424.44083431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6584 1.2219 -1.5234 5.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8463 -159.4566 -162.9851 -10.2637 5.8831 -4.8021

JOB |

Energies

Energy Value Units
SCF Done: -1424.44073225 Eh
Zero-point correction 0.276814 Eh
Thermal correction to Energy 0.299153 Eh
Thermal correction to Enthalpy 0.300097 Eh
Thermal correction to Gibbs Free Energy 0.221650 Eh
Sum of electronic and zero-point Energies -1424.163918 Eh
Sum of electronic and thermal Energies -1424.141579 Eh
Sum of electronic and thermal Enthalpies -1424.140635 Eh
Sum of electronic and thermal Free Energies -1424.219082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4049 -2.4380 -0.8293 5.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2253 -152.6034 -165.8513 -20.1328 -1.7734 2.0698

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