GENERAL INFO

Title: 3__me_indole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477677
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H17BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -546.899155216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7404 1.2059 1.3268 6.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4254 -55.3642 -76.2752 -9.1520 6.9640 -0.5630

JOB |

Energies

Energy Value Units
SCF Done: -546.899155216 Eh
Zero-point correction 0.269463 Eh
Thermal correction to Energy 0.283606 Eh
Thermal correction to Enthalpy 0.284550 Eh
Thermal correction to Gibbs Free Energy 0.229437 Eh
Sum of electronic and zero-point Energies -546.629692 Eh
Sum of electronic and thermal Energies -546.615549 Eh
Sum of electronic and thermal Enthalpies -546.614605 Eh
Sum of electronic and thermal Free Energies -546.669718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7404 1.2059 1.3268 6.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4253 -55.3642 -76.2752 -9.1520 6.9640 -0.5630

Report data Creative Commons License
This HTML file Creative Commons License