GENERAL INFO

Title: 000289854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183065
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: -506.746051422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0112 4.3755 -0.1225 4.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1684 -88.3687 -96.0986 6.8358 -1.0103 -0.4110

JOB |

Energies

Energy Value Units
SCF Done: -506.745945948 Eh
Zero-point correction 0.166113 Eh
Thermal correction to Energy 0.178048 Eh
Thermal correction to Enthalpy 0.178992 Eh
Thermal correction to Gibbs Free Energy 0.126317 Eh
Sum of electronic and zero-point Energies -506.579833 Eh
Sum of electronic and thermal Energies -506.567898 Eh
Sum of electronic and thermal Enthalpies -506.566954 Eh
Sum of electronic and thermal Free Energies -506.619629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4194 -0.8054 0.0852 4.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0980 -73.0025 -96.1407 8.0426 -0.2321 -0.2571

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