GENERAL INFO

Title: 000122216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -951.399394082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3993 -2.1698 -1.2149 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8094 -155.5541 -145.5980 -7.8408 -9.7837 -5.1374

JOB |

Energies

Energy Value Units
SCF Done: -951.399375931 Eh
Zero-point correction 0.344397 Eh
Thermal correction to Energy 0.366060 Eh
Thermal correction to Enthalpy 0.367004 Eh
Thermal correction to Gibbs Free Energy 0.288866 Eh
Sum of electronic and zero-point Energies -951.054979 Eh
Sum of electronic and thermal Energies -951.033316 Eh
Sum of electronic and thermal Enthalpies -951.032372 Eh
Sum of electronic and thermal Free Energies -951.110510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2686 1.6477 1.8850 2.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9456 -151.8074 -150.3001 7.5411 13.9302 -6.9696

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