GENERAL INFO

Title: /AB-DB Phenols - Clofoctol 0 Phenols - Clofoctol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499868
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C21H26Cl2O
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
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: -1811.56829380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1693 2.6063 1.2137 3.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6988 -148.5270 -154.3953 0.6082 -4.0645 -1.6596

JOB |

Energies

Energy Value Units
SCF Done: -1811.56829380 Eh
Zero-point correction 0.420151 Eh
Thermal correction to Energy 0.444901 Eh
Thermal correction to Enthalpy 0.445845 Eh
Thermal correction to Gibbs Free Energy 0.361523 Eh
Sum of electronic and zero-point Energies -1811.148143 Eh
Sum of electronic and thermal Energies -1811.123393 Eh
Sum of electronic and thermal Enthalpies -1811.122449 Eh
Sum of electronic and thermal Free Energies -1811.206770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1693 2.6063 1.2137 3.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6987 -148.5270 -154.3953 0.6083 -4.0646 -1.6596

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