GENERAL INFO

Title: /B3LYP Allyl_iodide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478993
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C3H5I
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -415.172726610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7372 0.7029 -0.0294 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0413 -46.1438 -45.4704 0.2640 -0.4140 -0.3546

JOB |

Energies

Energy Value Units
SCF Done: -415.172726610 Eh
Zero-point correction 0.070409 Eh
Thermal correction to Energy 0.075431 Eh
Thermal correction to Enthalpy 0.076375 Eh
Thermal correction to Gibbs Free Energy 0.040431 Eh
Sum of electronic and zero-point Energies -415.102318 Eh
Sum of electronic and thermal Energies -415.097295 Eh
Sum of electronic and thermal Enthalpies -415.096351 Eh
Sum of electronic and thermal Free Energies -415.132296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7373 0.7029 -0.0294 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0413 -46.1438 -45.4704 0.2640 -0.4140 -0.3546

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