GENERAL INFO

Title: /vacuum/complexes chch2wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 3 O 5 W 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: -711.974488851 Eh
Zero-point correction 0.080965 Eh
Thermal correction to Energy 0.096508 Eh
Thermal correction to Enthalpy 0.097452 Eh
Thermal correction to Gibbs Free Energy 0.034861 Eh
Sum of electronic and zero-point Energies -711.893524 Eh
Sum of electronic and thermal Energies -711.877981 Eh
Sum of electronic and thermal Enthalpies -711.877037 Eh
Sum of electronic and thermal Free Energies -711.939628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 0.0007 0.0451 0.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9197 -112.3532 -111.5610 -0.0009 2.9691 0.0003

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