GENERAL INFO

Title: 000271788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13IN2O2
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: -887.784391192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9509 -1.8212 0.5218 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8868 -141.3485 -139.6156 -6.3818 8.3529 -9.5578

JOB |

Energies

Energy Value Units
SCF Done: -887.784337091 Eh
Zero-point correction 0.254669 Eh
Thermal correction to Energy 0.272871 Eh
Thermal correction to Enthalpy 0.273815 Eh
Thermal correction to Gibbs Free Energy 0.203384 Eh
Sum of electronic and zero-point Energies -887.529668 Eh
Sum of electronic and thermal Energies -887.511466 Eh
Sum of electronic and thermal Enthalpies -887.510522 Eh
Sum of electronic and thermal Free Energies -887.580953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 2.2516 0.3033 2.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3979 -132.9738 -141.9615 -7.3560 -5.3236 11.3607

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