GENERAL INFO

Title: 91__me_xanthene_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478020
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H26BNO
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: -894.440915192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 1.1973 -0.4196 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6531 -123.8604 -134.7539 -0.7005 4.7305 -4.6664

JOB |

Energies

Energy Value Units
SCF Done: -894.440915192 Eh
Zero-point correction 0.404657 Eh
Thermal correction to Energy 0.427581 Eh
Thermal correction to Enthalpy 0.428525 Eh
Thermal correction to Gibbs Free Energy 0.354991 Eh
Sum of electronic and zero-point Energies -894.036259 Eh
Sum of electronic and thermal Energies -894.013335 Eh
Sum of electronic and thermal Enthalpies -894.012390 Eh
Sum of electronic and thermal Free Energies -894.085924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 1.1973 -0.4196 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6531 -123.8604 -134.7539 -0.7005 4.7305 -4.6664

Report data Creative Commons License
This HTML file Creative Commons License