GENERAL INFO

Title: 000267828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13IN2O
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: -584.298720126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0362 1.8937 -1.1414 2.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3594 -94.1556 -101.7898 -4.0524 -6.3065 -4.9478

JOB |

Energies

Energy Value Units
SCF Done: -584.298644365 Eh
Zero-point correction 0.214663 Eh
Thermal correction to Energy 0.229599 Eh
Thermal correction to Enthalpy 0.230544 Eh
Thermal correction to Gibbs Free Energy 0.166900 Eh
Sum of electronic and zero-point Energies -584.083981 Eh
Sum of electronic and thermal Energies -584.069045 Eh
Sum of electronic and thermal Enthalpies -584.068101 Eh
Sum of electronic and thermal Free Energies -584.131745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1512 -1.5516 1.5678 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2349 -95.8135 -98.3308 9.0848 3.4437 -4.7605

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