GENERAL INFO

Title: /Figure3 ipr_n1_migration
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503386
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C53H62O9Rh2
Calculation type: Geometry optimization TS
Method(s):
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: -2950.27010432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2214 -4.4396 6.2094 7.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.5074 -357.2573 -400.9558 1.1824 -8.5642 4.8210

JOB |

Energies

Energy Value Units
SCF Done: -2950.27010432 Eh
Zero-point correction 1.035961 Eh
Thermal correction to Energy 1.105838 Eh
Thermal correction to Enthalpy 1.106783 Eh
Thermal correction to Gibbs Free Energy 0.923865 Eh
Sum of electronic and zero-point Energies -2949.234144 Eh
Sum of electronic and thermal Energies -2949.164266 Eh
Sum of electronic and thermal Enthalpies -2949.163322 Eh
Sum of electronic and thermal Free Energies -2949.346239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2214 -4.4396 6.2094 7.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.5074 -357.2573 -400.9558 1.1824 -8.5641 4.8210

Report data Creative Commons License
This HTML file Creative Commons License