GENERAL INFO

Title: 000051215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 1 N 1 O 2
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: -794.381003959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9130 -2.7033 -1.9946 4.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5740 -118.4797 -126.8429 -8.1599 -9.0708 0.3137

JOB |

Energies

Energy Value Units
SCF Done: -794.381072911 Eh
Zero-point correction 0.229712 Eh
Thermal correction to Energy 0.246758 Eh
Thermal correction to Enthalpy 0.247702 Eh
Thermal correction to Gibbs Free Energy 0.182861 Eh
Sum of electronic and zero-point Energies -794.151361 Eh
Sum of electronic and thermal Energies -794.134315 Eh
Sum of electronic and thermal Enthalpies -794.133371 Eh
Sum of electronic and thermal Free Energies -794.198212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0537 2.5036 2.0438 4.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8296 -118.5672 -126.9994 12.6272 12.4570 0.2352

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