GENERAL INFO

Title: AllylCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472116
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C3H5Cl
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -576.984953957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0883 -1.0268 -0.6977 2.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9175 -29.1668 -28.3262 -1.8034 1.1870 1.2367

JOB |

Energies

Energy Value Units
SCF Done: -576.984953957 Eh
Zero-point correction 0.071470 Eh
Thermal correction to Energy 0.076279 Eh
Thermal correction to Enthalpy 0.077223 Eh
Thermal correction to Gibbs Free Energy 0.043404 Eh
Sum of electronic and zero-point Energies -576.913484 Eh
Sum of electronic and thermal Energies -576.908675 Eh
Sum of electronic and thermal Enthalpies -576.907731 Eh
Sum of electronic and thermal Free Energies -576.941549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0883 -1.0268 -0.6977 2.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9175 -29.1668 -28.3262 -1.8034 1.1870 1.2367

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