GENERAL INFO

Title: 92__cyclo_xanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477966
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C22H30BNO
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: -1011.14566927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5742 -6.4124 0.1038 6.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4915 -162.3041 -157.0754 -8.5453 1.8215 0.6788

JOB |

Energies

Energy Value Units
SCF Done: -1011.14566927 Eh
Zero-point correction 0.475807 Eh
Thermal correction to Energy 0.498108 Eh
Thermal correction to Enthalpy 0.499052 Eh
Thermal correction to Gibbs Free Energy 0.427435 Eh
Sum of electronic and zero-point Energies -1010.669862 Eh
Sum of electronic and thermal Energies -1010.647561 Eh
Sum of electronic and thermal Enthalpies -1010.646617 Eh
Sum of electronic and thermal Free Energies -1010.718234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5742 -6.4124 0.1038 6.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4915 -162.3041 -157.0754 -8.5453 1.8215 0.6788

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