GENERAL INFO

Title: 000278942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10IN
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: -376.539611916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7979 -0.0005 0.0006 4.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4651 -66.2330 -79.9221 0.0004 0.0055 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -376.539611913 Eh
Zero-point correction 0.159184 Eh
Thermal correction to Energy 0.170114 Eh
Thermal correction to Enthalpy 0.171058 Eh
Thermal correction to Gibbs Free Energy 0.121831 Eh
Sum of electronic and zero-point Energies -376.380428 Eh
Sum of electronic and thermal Energies -376.369498 Eh
Sum of electronic and thermal Enthalpies -376.368554 Eh
Sum of electronic and thermal Free Energies -376.417781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7979 0.0000 0.0026 4.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0230 -66.2330 -79.9221 0.0000 0.0122 0.0000

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