GENERAL INFO

Title: TS-assoc-NH_act
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194396
Program: Gaussian 09 ES64L-G09RevE.01
Author: Garcia Melchor, Max
Formula: C43H44BCoN6
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2163.67092640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 7.3573 6.7207 9.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8992 -274.7386 -305.7916 -0.1258 -0.0719 -8.4237

JOB |

Energies

Energy Value Units
SCF Done: -2163.67092640 Eh
Zero-point correction 0.781025 Eh
Thermal correction to Energy 0.827450 Eh
Thermal correction to Enthalpy 0.828394 Eh
Thermal correction to Gibbs Free Energy 0.701029 Eh
Sum of electronic and zero-point Energies -2162.889901 Eh
Sum of electronic and thermal Energies -2162.843477 Eh
Sum of electronic and thermal Enthalpies -2162.842532 Eh
Sum of electronic and thermal Free Energies -2162.969898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 7.3573 6.7207 9.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8992 -274.7386 -305.7916 -0.1258 -0.0719 -8.4237

Report data Creative Commons License
This HTML file Creative Commons License