GENERAL INFO

Title: 000280984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20INO
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: -571.847275935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 2.3616 -2.4212 3.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5996 -106.1242 -105.9177 -5.5379 -8.1331 -1.4554

JOB |

Energies

Energy Value Units
SCF Done: -571.847290077 Eh
Zero-point correction 0.293683 Eh
Thermal correction to Energy 0.308937 Eh
Thermal correction to Enthalpy 0.309881 Eh
Thermal correction to Gibbs Free Energy 0.250574 Eh
Sum of electronic and zero-point Energies -571.553607 Eh
Sum of electronic and thermal Energies -571.538353 Eh
Sum of electronic and thermal Enthalpies -571.537409 Eh
Sum of electronic and thermal Free Energies -571.596716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 1.8620 3.0926 3.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4913 -96.7659 -105.4610 8.5358 -8.4375 0.1664

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