GENERAL INFO

Title: /vacuum/complexes fenilomerhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 17 O 6 Rh 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.375749394 Eh
Zero-point correction 0.251807 Eh
Thermal correction to Energy 0.272287 Eh
Thermal correction to Enthalpy 0.273232 Eh
Thermal correction to Gibbs Free Energy 0.204614 Eh
Sum of electronic and zero-point Energies -838.123943 Eh
Sum of electronic and thermal Energies -838.103462 Eh
Sum of electronic and thermal Enthalpies -838.102518 Eh
Sum of electronic and thermal Free Energies -838.171136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9319 -1.5469 0.0461 9.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9236 -61.5908 -68.4635 6.6911 0.0235 -0.3627

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