GENERAL INFO

Title: H_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216139
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C18H22O9Rh2
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: -1598.15200777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6293 2.0326 2.0394 7.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1456 -175.6035 -180.6006 -5.1453 -7.2890 -4.1618

JOB |

Energies

Energy Value Units
SCF Done: -1598.15200777 Eh
Zero-point correction 0.385293 Eh
Thermal correction to Energy 0.418027 Eh
Thermal correction to Enthalpy 0.418972 Eh
Thermal correction to Gibbs Free Energy 0.318197 Eh
Sum of electronic and zero-point Energies -1597.766715 Eh
Sum of electronic and thermal Energies -1597.733980 Eh
Sum of electronic and thermal Enthalpies -1597.733036 Eh
Sum of electronic and thermal Free Energies -1597.833811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6293 2.0326 2.0394 7.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1456 -175.6035 -180.6006 -5.1453 -7.2890 -4.1618

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