GENERAL INFO

Title: 000114118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Cl 1 I 1 N 1 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: -1519.21645384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 -3.0067 1.0930 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9685 -160.1074 -166.0529 2.3935 1.5606 5.9027

JOB |

Energies

Energy Value Units
SCF Done: -1519.21640569 Eh
Zero-point correction 0.254773 Eh
Thermal correction to Energy 0.276352 Eh
Thermal correction to Enthalpy 0.277296 Eh
Thermal correction to Gibbs Free Energy 0.200185 Eh
Sum of electronic and zero-point Energies -1518.961633 Eh
Sum of electronic and thermal Energies -1518.940054 Eh
Sum of electronic and thermal Enthalpies -1518.939110 Eh
Sum of electronic and thermal Free Energies -1519.016221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9884 3.2328 -0.3595 3.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1755 -162.5390 -161.9703 3.4325 -4.2819 6.6667

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