GENERAL INFO

Title: K_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216093
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: -1637.55241095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5717 -1.1552 -1.8124 3.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1364 -196.4121 -181.9772 -22.0192 2.8067 -1.3077

JOB |

Energies

Energy Value Units
SCF Done: -1637.55241095 Eh
Zero-point correction 0.414960 Eh
Thermal correction to Energy 0.449343 Eh
Thermal correction to Enthalpy 0.450287 Eh
Thermal correction to Gibbs Free Energy 0.345288 Eh
Sum of electronic and zero-point Energies -1637.137451 Eh
Sum of electronic and thermal Energies -1637.103068 Eh
Sum of electronic and thermal Enthalpies -1637.102124 Eh
Sum of electronic and thermal Free Energies -1637.207122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5717 -1.1552 -1.8124 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1366 -196.4121 -181.9773 -22.0191 2.8067 -1.3077

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