GENERAL INFO

Title: 93__cl_xanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477958
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H20BCl2NO
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -1735.09209617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -9.2132 -1.1541 9.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9357 -155.0199 -150.2966 -20.4626 -1.0253 0.6005

JOB |

Energies

Energy Value Units
SCF Done: -1735.09209617 Eh
Zero-point correction 0.336137 Eh
Thermal correction to Energy 0.356109 Eh
Thermal correction to Enthalpy 0.357053 Eh
Thermal correction to Gibbs Free Energy 0.289281 Eh
Sum of electronic and zero-point Energies -1734.755959 Eh
Sum of electronic and thermal Energies -1734.735988 Eh
Sum of electronic and thermal Enthalpies -1734.735043 Eh
Sum of electronic and thermal Free Energies -1734.802816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -9.2132 -1.1541 9.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9357 -155.0199 -150.2966 -20.4626 -1.0252 0.6005

Report data Creative Commons License
This HTML file Creative Commons License