GENERAL INFO

Title: 000259364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14IN
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: -721.403541949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7368 -1.0281 1.5502 5.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0730 -133.0898 -115.3987 -6.5987 4.4985 -5.0411

JOB |

Energies

Energy Value Units
SCF Done: -721.403471000 Eh
Zero-point correction 0.256930 Eh
Thermal correction to Energy 0.273715 Eh
Thermal correction to Enthalpy 0.274659 Eh
Thermal correction to Gibbs Free Energy 0.209742 Eh
Sum of electronic and zero-point Energies -721.146541 Eh
Sum of electronic and thermal Energies -721.129756 Eh
Sum of electronic and thermal Enthalpies -721.128812 Eh
Sum of electronic and thermal Free Energies -721.193729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3547 2.6295 0.1689 5.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3848 -108.1081 -134.5618 9.2876 2.2381 -2.2332

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