GENERAL INFO

Title: 000063370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -812.626583335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3574 2.0602 -0.7115 2.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5894 -135.9679 -125.0580 7.2756 -5.4335 -2.5297

JOB |

Energies

Energy Value Units
SCF Done: -812.626572059 Eh
Zero-point correction 0.248342 Eh
Thermal correction to Energy 0.266045 Eh
Thermal correction to Enthalpy 0.266989 Eh
Thermal correction to Gibbs Free Energy 0.200031 Eh
Sum of electronic and zero-point Energies -812.378230 Eh
Sum of electronic and thermal Energies -812.360527 Eh
Sum of electronic and thermal Enthalpies -812.359583 Eh
Sum of electronic and thermal Free Energies -812.426541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6499 1.9725 -0.7523 2.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2209 -125.0129 -131.9223 -7.3214 -0.7977 6.9051

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