GENERAL INFO

Title: 79__me_indenoPy_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478010
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H16BN
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: -622.676843725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6275 -1.6148 -1.8991 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1977 -87.4196 -96.4425 -7.1806 -1.2683 6.4988

JOB |

Energies

Energy Value Units
SCF Done: -622.676843725 Eh
Zero-point correction 0.256762 Eh
Thermal correction to Energy 0.272642 Eh
Thermal correction to Enthalpy 0.273586 Eh
Thermal correction to Gibbs Free Energy 0.213684 Eh
Sum of electronic and zero-point Energies -622.420082 Eh
Sum of electronic and thermal Energies -622.404202 Eh
Sum of electronic and thermal Enthalpies -622.403258 Eh
Sum of electronic and thermal Free Energies -622.463160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6275 -1.6148 -1.8991 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1977 -87.4196 -96.4425 -7.1806 -1.2683 6.4988

Report data Creative Commons License
This HTML file Creative Commons License