GENERAL INFO

Title: /Catalyzed_Nitrene/TS1_Conf1 TS1_Conf1_IRC_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500912
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
Calculation type: Geometry optimization Minimum
Method(s): rb3lyp
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: -1842.83845522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6532 0.3213 -0.2772 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6212 -232.2419 -207.3152 1.2074 -1.0209 3.5871

JOB |

Energies

Energy Value Units
SCF Done: -1842.83845522 Eh
Zero-point correction 0.476395 Eh
Thermal correction to Energy 0.512133 Eh
Thermal correction to Enthalpy 0.513078 Eh
Thermal correction to Gibbs Free Energy 0.405518 Eh
Sum of electronic and zero-point Energies -1842.362061 Eh
Sum of electronic and thermal Energies -1842.326322 Eh
Sum of electronic and thermal Enthalpies -1842.325378 Eh
Sum of electronic and thermal Free Energies -1842.432937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6532 0.3213 -0.2772 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6211 -232.2420 -207.3152 1.2073 -1.0209 3.5871

Report data Creative Commons License
This HTML file Creative Commons License