GENERAL INFO

Title: 000295736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14IN3O2
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: -866.939914453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9676 -0.5519 -0.2503 1.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0754 -126.4173 -134.4186 14.4866 -2.5260 -1.7833

JOB |

Energies

Energy Value Units
SCF Done: -866.939819647 Eh
Zero-point correction 0.256688 Eh
Thermal correction to Energy 0.276161 Eh
Thermal correction to Enthalpy 0.277106 Eh
Thermal correction to Gibbs Free Energy 0.203719 Eh
Sum of electronic and zero-point Energies -866.683132 Eh
Sum of electronic and thermal Energies -866.663658 Eh
Sum of electronic and thermal Enthalpies -866.662714 Eh
Sum of electronic and thermal Free Energies -866.736100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5669 -0.9380 0.3194 1.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6665 -112.1699 -134.5939 -15.3480 -0.1022 1.1491

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