GENERAL INFO

Title: 000292111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10INO
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: -451.656370576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2383 -1.6870 3.1912 4.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3298 -75.9859 -83.0121 1.6204 -8.1534 -2.4441

JOB |

Energies

Energy Value Units
SCF Done: -451.656339290 Eh
Zero-point correction 0.164792 Eh
Thermal correction to Energy 0.176103 Eh
Thermal correction to Enthalpy 0.177047 Eh
Thermal correction to Gibbs Free Energy 0.125053 Eh
Sum of electronic and zero-point Energies -451.491547 Eh
Sum of electronic and thermal Energies -451.480236 Eh
Sum of electronic and thermal Enthalpies -451.479292 Eh
Sum of electronic and thermal Free Energies -451.531286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8135 2.9746 0.3575 4.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4317 -78.2711 -82.3778 12.6182 4.1434 -5.0926

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