GENERAL INFO

Title: TS_C_H_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216070
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C23H26O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -1715.95476398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2577 -0.0070 -1.2683 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5617 -198.9540 -198.8258 9.5681 0.5486 2.4807

JOB |

Energies

Energy Value Units
SCF Done: -1715.95466442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2510 -0.0282 -1.2389 5.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5912 -199.0250 -198.7384 9.5378 0.6533 2.3557

JOB |

Energies

Energy Value Units
SCF Done: -1715.95466441 Eh
Zero-point correction 0.456140 Eh
Thermal correction to Energy 0.491088 Eh
Thermal correction to Enthalpy 0.492032 Eh
Thermal correction to Gibbs Free Energy 0.387085 Eh
Sum of electronic and zero-point Energies -1715.498525 Eh
Sum of electronic and thermal Energies -1715.463576 Eh
Sum of electronic and thermal Enthalpies -1715.462632 Eh
Sum of electronic and thermal Free Energies -1715.567580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2510 -0.0282 -1.2389 5.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5911 -199.0250 -198.7384 9.5379 0.6533 2.3557

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