GENERAL INFO

Title: 000286253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9IN2
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: -506.731519507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5688 -0.8128 -1.3509 2.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9597 -92.1021 -91.6798 -6.3472 -5.8085 -1.2276

JOB |

Energies

Energy Value Units
SCF Done: -506.731589749 Eh
Zero-point correction 0.165746 Eh
Thermal correction to Energy 0.177051 Eh
Thermal correction to Enthalpy 0.177995 Eh
Thermal correction to Gibbs Free Energy 0.126222 Eh
Sum of electronic and zero-point Energies -506.565844 Eh
Sum of electronic and thermal Energies -506.554539 Eh
Sum of electronic and thermal Enthalpies -506.553595 Eh
Sum of electronic and thermal Free Energies -506.605367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8852 0.6315 0.9974 2.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1958 -88.7287 -89.6803 7.4863 3.9566 1.3339

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