GENERAL INFO

Title: /Isodesmic_equation 13_alkene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492691
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C11H11ClO
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: -961.193246161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1555 1.6479 -0.1136 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1326 -68.9641 -79.3614 1.8970 -1.1090 0.5828

JOB |

Energies

Energy Value Units
SCF Done: -961.193246161 Eh
Zero-point correction 0.193000 Eh
Thermal correction to Energy 0.205054 Eh
Thermal correction to Enthalpy 0.205998 Eh
Thermal correction to Gibbs Free Energy 0.152937 Eh
Sum of electronic and zero-point Energies -961.000246 Eh
Sum of electronic and thermal Energies -960.988192 Eh
Sum of electronic and thermal Enthalpies -960.987248 Eh
Sum of electronic and thermal Free Energies -961.040309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1555 1.6479 -0.1136 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1326 -68.9642 -79.3614 1.8970 -1.1090 0.5828

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