GENERAL INFO

Title: 000256530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14IN3O
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: -829.789180435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 -4.4112 2.8792 5.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0369 -130.1233 -128.5281 -3.3231 2.9348 -5.2140

JOB |

Energies

Energy Value Units
SCF Done: -829.789160909 Eh
Zero-point correction 0.258380 Eh
Thermal correction to Energy 0.277153 Eh
Thermal correction to Enthalpy 0.278097 Eh
Thermal correction to Gibbs Free Energy 0.206999 Eh
Sum of electronic and zero-point Energies -829.530781 Eh
Sum of electronic and thermal Energies -829.512008 Eh
Sum of electronic and thermal Enthalpies -829.511064 Eh
Sum of electronic and thermal Free Energies -829.582162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 5.2824 -0.0973 5.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4224 -122.8582 -133.6722 -7.5769 -0.6892 -3.7597

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