GENERAL INFO

Title: /vacuum/complexes ok
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: O 1 K 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -103.465005591 Eh
Zero-point correction 0.000780 Eh
Thermal correction to Energy 0.003510 Eh
Thermal correction to Enthalpy 0.004454 Eh
Thermal correction to Gibbs Free Energy -0.021393 Eh
Sum of electronic and zero-point Energies -103.464226 Eh
Sum of electronic and thermal Energies -103.461495 Eh
Sum of electronic and thermal Enthalpies -103.460551 Eh
Sum of electronic and thermal Free Energies -103.486399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 5.2345 5.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1788 -31.1788 -55.7366 0.0000 0.0000 0.0000

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