GENERAL INFO

Title: 000058540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 I 1 N 3
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: -677.369838150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6223 4.6223 0.5508 5.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6748 -105.3118 -120.3838 -0.8322 -3.4616 0.4838

JOB |

Energies

Energy Value Units
SCF Done: -677.369920548 Eh
Zero-point correction 0.223991 Eh
Thermal correction to Energy 0.238856 Eh
Thermal correction to Enthalpy 0.239800 Eh
Thermal correction to Gibbs Free Energy 0.179607 Eh
Sum of electronic and zero-point Energies -677.145930 Eh
Sum of electronic and thermal Energies -677.131065 Eh
Sum of electronic and thermal Enthalpies -677.130121 Eh
Sum of electronic and thermal Free Energies -677.190313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8476 3.2445 0.8746 5.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5750 -102.2139 -120.2260 -3.8844 -4.9595 0.5492

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