GENERAL INFO

Title: 65__no2_quinoline_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478026
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H8BN3O4
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: -837.549517734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0982 0.6649 0.0604 12.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1740 -82.5048 -115.0988 -6.8272 0.6594 1.8844

JOB |

Energies

Energy Value Units
SCF Done: -837.549517734 Eh
Zero-point correction 0.172224 Eh
Thermal correction to Energy 0.185894 Eh
Thermal correction to Enthalpy 0.186838 Eh
Thermal correction to Gibbs Free Energy 0.129021 Eh
Sum of electronic and zero-point Energies -837.377294 Eh
Sum of electronic and thermal Energies -837.363624 Eh
Sum of electronic and thermal Enthalpies -837.362679 Eh
Sum of electronic and thermal Free Energies -837.420496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0982 0.6649 0.0604 12.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1740 -82.5048 -115.0988 -6.8272 0.6594 1.8844

Report data Creative Commons License
This HTML file Creative Commons License