GENERAL INFO

Title: 000220733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8IN
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: -451.450068250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0776 3.4886 0.0000 4.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5187 -78.2315 -88.8169 -6.0880 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -451.450113425 Eh
Zero-point correction 0.149883 Eh
Thermal correction to Energy 0.160020 Eh
Thermal correction to Enthalpy 0.160964 Eh
Thermal correction to Gibbs Free Energy 0.112639 Eh
Sum of electronic and zero-point Energies -451.300231 Eh
Sum of electronic and thermal Energies -451.290094 Eh
Sum of electronic and thermal Enthalpies -451.289150 Eh
Sum of electronic and thermal Free Energies -451.337475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8516 2.6092 0.0000 4.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8323 -75.1608 -88.8163 0.6861 -0.0001 0.0001

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