GENERAL INFO

Title: /Davies_Me Davies_Me_TA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216543
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4355.95519365 Eh
Zero-point correction 0.407979 Eh
Thermal correction to Energy 0.445635 Eh
Thermal correction to Enthalpy 0.446579 Eh
Thermal correction to Gibbs Free Energy 0.334374 Eh
Sum of electronic and zero-point Energies -4355.547214 Eh
Sum of electronic and thermal Energies -4355.509559 Eh
Sum of electronic and thermal Enthalpies -4355.508615 Eh
Sum of electronic and thermal Free Energies -4355.620819 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8307 1.4445 4.9005 5.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0522 -211.2619 -211.6415 -7.7480 -4.3600 -9.3191

Report data Creative Commons License
This HTML file Creative Commons License