GENERAL INFO

Title: 000114084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1520.37520894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4020 0.8701 -0.4596 1.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5726 -162.8970 -173.4577 9.4059 0.5602 6.6749

JOB |

Energies

Energy Value Units
SCF Done: -1520.37514806 Eh
Zero-point correction 0.277028 Eh
Thermal correction to Energy 0.299341 Eh
Thermal correction to Enthalpy 0.300286 Eh
Thermal correction to Gibbs Free Energy 0.222182 Eh
Sum of electronic and zero-point Energies -1520.098120 Eh
Sum of electronic and thermal Energies -1520.075807 Eh
Sum of electronic and thermal Enthalpies -1520.074862 Eh
Sum of electronic and thermal Free Energies -1520.152966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1886 1.0330 -0.1645 1.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1787 -174.6647 -163.5317 -5.4716 7.5324 -5.3433

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