GENERAL INFO

Title: /vacuum/complexes bpinrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 14 B 1 O 7 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: -746.223229572 Eh
Zero-point correction 0.199495 Eh
Thermal correction to Energy 0.216809 Eh
Thermal correction to Enthalpy 0.217753 Eh
Thermal correction to Gibbs Free Energy 0.155210 Eh
Sum of electronic and zero-point Energies -746.023735 Eh
Sum of electronic and thermal Energies -746.006420 Eh
Sum of electronic and thermal Enthalpies -746.005476 Eh
Sum of electronic and thermal Free Energies -746.068019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5138 0.0195 0.0073 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8201 -47.4682 -45.8138 0.0228 0.0114 -1.0952

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