GENERAL INFO

Title: /vacuum/complexes feniloso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 5 O 3 Os 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -547.726453970 Eh
Zero-point correction 0.099851 Eh
Thermal correction to Energy 0.109279 Eh
Thermal correction to Enthalpy 0.110223 Eh
Thermal correction to Gibbs Free Energy 0.062721 Eh
Sum of electronic and zero-point Energies -547.626603 Eh
Sum of electronic and thermal Energies -547.617175 Eh
Sum of electronic and thermal Enthalpies -547.616231 Eh
Sum of electronic and thermal Free Energies -547.663733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9340 0.0002 -0.2220 6.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4334 -62.1107 -75.9890 0.0007 -0.6767 -0.0001

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