GENERAL INFO

Title: 000053019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 I 1 N 2 O 1
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: -697.217205246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3916 -0.4782 1.4682 2.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2265 -111.6383 -118.8632 -3.2098 0.6893 4.1944

JOB |

Energies

Energy Value Units
SCF Done: -697.217177789 Eh
Zero-point correction 0.209941 Eh
Thermal correction to Energy 0.225248 Eh
Thermal correction to Enthalpy 0.226192 Eh
Thermal correction to Gibbs Free Energy 0.162454 Eh
Sum of electronic and zero-point Energies -697.007237 Eh
Sum of electronic and thermal Energies -696.991930 Eh
Sum of electronic and thermal Enthalpies -696.990985 Eh
Sum of electronic and thermal Free Energies -697.054724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5302 -0.1277 1.4013 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5139 -109.2275 -118.3607 -7.7333 4.1666 4.8693

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