GENERAL INFO

Title: E_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216099
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: -1637.55029017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 -1.2009 -2.6535 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7868 -180.7050 -191.1994 1.4435 0.6463 -6.1773

JOB |

Energies

Energy Value Units
SCF Done: -1637.55029017 Eh
Zero-point correction 0.415506 Eh
Thermal correction to Energy 0.448471 Eh
Thermal correction to Enthalpy 0.449415 Eh
Thermal correction to Gibbs Free Energy 0.350410 Eh
Sum of electronic and zero-point Energies -1637.134784 Eh
Sum of electronic and thermal Energies -1637.101819 Eh
Sum of electronic and thermal Enthalpies -1637.100875 Eh
Sum of electronic and thermal Free Energies -1637.199880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 -1.2008 -2.6535 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7868 -180.7051 -191.1994 1.4435 0.6463 -6.1773

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