GENERAL INFO

Title: 000165262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 I 3 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: -779.162737579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9360 0.6344 -0.0007 3.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8581 -164.8550 -157.7619 2.1529 -0.0037 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -779.162628283 Eh
Zero-point correction 0.225243 Eh
Thermal correction to Energy 0.246419 Eh
Thermal correction to Enthalpy 0.247364 Eh
Thermal correction to Gibbs Free Energy 0.167692 Eh
Sum of electronic and zero-point Energies -778.937385 Eh
Sum of electronic and thermal Energies -778.916209 Eh
Sum of electronic and thermal Enthalpies -778.915265 Eh
Sum of electronic and thermal Free Energies -778.994937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3588 -0.0043 2.1450 3.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3723 -157.7601 -162.7696 0.0145 -8.0403 0.0089

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