GENERAL INFO

Title: /vacuum/complexes cchwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 1 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: -710.746604743 Eh
Zero-point correction 0.057888 Eh
Thermal correction to Energy 0.073082 Eh
Thermal correction to Enthalpy 0.074026 Eh
Thermal correction to Gibbs Free Energy 0.012850 Eh
Sum of electronic and zero-point Energies -710.688716 Eh
Sum of electronic and thermal Energies -710.673523 Eh
Sum of electronic and thermal Enthalpies -710.672579 Eh
Sum of electronic and thermal Free Energies -710.733755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5577 -0.0074 -0.0059 1.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5493 -109.1154 -109.1149 -0.0211 -0.0200 0.0001

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