GENERAL INFO

Title: C_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216101
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C19H24O9Rh2
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: -1637.47464756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1905 -0.8832 -0.5694 4.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4031 -190.3721 -181.9303 6.5237 5.7954 -5.2117

JOB |

Energies

Energy Value Units
SCF Done: -1637.47464756 Eh
Zero-point correction 0.412306 Eh
Thermal correction to Energy 0.446692 Eh
Thermal correction to Enthalpy 0.447636 Eh
Thermal correction to Gibbs Free Energy 0.344278 Eh
Sum of electronic and zero-point Energies -1637.062342 Eh
Sum of electronic and thermal Energies -1637.027956 Eh
Sum of electronic and thermal Enthalpies -1637.027011 Eh
Sum of electronic and thermal Free Energies -1637.130370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1905 -0.8832 -0.5694 4.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4031 -190.3721 -181.9303 6.5237 5.7954 -5.2117

Report data Creative Commons License
This HTML file Creative Commons License