GENERAL INFO

Title: 000092473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 I 2 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: -769.534743548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1354 2.1158 1.7180 4.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6067 -133.9044 -147.0460 -8.3855 -0.5059 -3.6011

JOB |

Energies

Energy Value Units
SCF Done: -769.534863946 Eh
Zero-point correction 0.255574 Eh
Thermal correction to Energy 0.276822 Eh
Thermal correction to Enthalpy 0.277766 Eh
Thermal correction to Gibbs Free Energy 0.199541 Eh
Sum of electronic and zero-point Energies -769.279290 Eh
Sum of electronic and thermal Energies -769.258042 Eh
Sum of electronic and thermal Enthalpies -769.257098 Eh
Sum of electronic and thermal Free Energies -769.335323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3829 -2.7869 -2.3071 4.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2122 -140.3024 -149.3148 13.3976 2.5605 -2.3227

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