GENERAL INFO

Title: 000101401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 I 1 N 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: -528.759704312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3883 0.0001 -0.0031 5.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8297 -85.2278 -103.5749 0.0038 -0.0180 0.4129

JOB |

Energies

Energy Value Units
SCF Done: -528.759705451 Eh
Zero-point correction 0.184154 Eh
Thermal correction to Energy 0.196521 Eh
Thermal correction to Enthalpy 0.197465 Eh
Thermal correction to Gibbs Free Energy 0.143549 Eh
Sum of electronic and zero-point Energies -528.575551 Eh
Sum of electronic and thermal Energies -528.563184 Eh
Sum of electronic and thermal Enthalpies -528.562240 Eh
Sum of electronic and thermal Free Energies -528.616156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3882 -0.0007 0.0021 5.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6608 -85.2251 -103.5776 -0.0050 0.0174 0.3483

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