GENERAL INFO

Title: 000129415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 1 N 3 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: -828.679431266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1889 0.4637 0.0120 3.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8121 -117.1792 -137.3498 -23.5079 -0.0582 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -828.679479384 Eh
Zero-point correction 0.238296 Eh
Thermal correction to Energy 0.255093 Eh
Thermal correction to Enthalpy 0.256037 Eh
Thermal correction to Gibbs Free Energy 0.192213 Eh
Sum of electronic and zero-point Energies -828.441183 Eh
Sum of electronic and thermal Energies -828.424387 Eh
Sum of electronic and thermal Enthalpies -828.423443 Eh
Sum of electronic and thermal Free Energies -828.487266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2180 0.1449 0.0121 3.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5906 -107.6949 -137.3522 -27.2518 0.0793 -0.0101

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