GENERAL INFO

Title: 3__me_indole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477899
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H18BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -547.531556821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6814 9.6947 0.3008 10.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7788 -97.9584 -89.6298 -2.9129 1.6278 -0.8072

JOB |

Energies

Energy Value Units
SCF Done: -547.531556821 Eh
Zero-point correction 0.278528 Eh
Thermal correction to Energy 0.293004 Eh
Thermal correction to Enthalpy 0.293949 Eh
Thermal correction to Gibbs Free Energy 0.237720 Eh
Sum of electronic and zero-point Energies -547.253028 Eh
Sum of electronic and thermal Energies -547.238552 Eh
Sum of electronic and thermal Enthalpies -547.237608 Eh
Sum of electronic and thermal Free Energies -547.293837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6814 9.6947 0.3008 10.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7788 -97.9584 -89.6298 -2.9129 1.6278 -0.8072

JOB |

Energies

Energy Value Units
SCF Done: -547.647956468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6511 9.8922 0.3205 10.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3740 -100.3373 -92.3095 -3.0420 1.6928 -0.6686

JOB |

Energies

Energy Value Units
SCF Done: -547.647956468 Eh
Zero-point correction 0.276531 Eh
Thermal correction to Energy 0.291043 Eh
Thermal correction to Enthalpy 0.291987 Eh
Thermal correction to Gibbs Free Energy 0.235675 Eh
Sum of electronic and zero-point Energies -547.371426 Eh
Sum of electronic and thermal Energies -547.356914 Eh
Sum of electronic and thermal Enthalpies -547.355969 Eh
Sum of electronic and thermal Free Energies -547.412281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6511 9.8922 0.3205 10.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3740 -100.3373 -92.3095 -3.0420 1.6928 -0.6686

Report data Creative Commons License
This HTML file Creative Commons License