GENERAL INFO

Title: /Isodesmic_equation 2_alkene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492690
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H11ClO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -1074.54692964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 -0.5112 2.1874 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1288 -86.0540 -85.7346 -6.9019 -1.0992 7.7966

JOB |

Energies

Energy Value Units
SCF Done: -1074.54692964 Eh
Zero-point correction 0.203351 Eh
Thermal correction to Energy 0.217160 Eh
Thermal correction to Enthalpy 0.218104 Eh
Thermal correction to Gibbs Free Energy 0.160337 Eh
Sum of electronic and zero-point Energies -1074.343579 Eh
Sum of electronic and thermal Energies -1074.329770 Eh
Sum of electronic and thermal Enthalpies -1074.328826 Eh
Sum of electronic and thermal Free Energies -1074.386593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 -0.5112 2.1874 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1288 -86.0540 -85.7346 -6.9019 -1.0992 7.7966

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