GENERAL INFO

Title: 000269204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163786
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: -451.448623700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0524 -0.8122 -1.7642 1.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0057 -83.7813 -86.9042 9.5786 -4.9130 1.4395

JOB |

Energies

Energy Value Units
SCF Done: -451.448603355 Eh
Zero-point correction 0.151008 Eh
Thermal correction to Energy 0.160727 Eh
Thermal correction to Enthalpy 0.161671 Eh
Thermal correction to Gibbs Free Energy 0.113355 Eh
Sum of electronic and zero-point Energies -451.297596 Eh
Sum of electronic and thermal Energies -451.287877 Eh
Sum of electronic and thermal Enthalpies -451.286932 Eh
Sum of electronic and thermal Free Energies -451.335249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1520 -0.5537 1.8559 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9017 -74.7173 -85.2512 -8.2416 -1.4650 1.5467

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