GENERAL INFO

Title: /vacuum/complexes cohgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 I 2 Hg 1 O 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: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -289.784080415 Eh
Zero-point correction 0.006615 Eh
Thermal correction to Energy 0.014661 Eh
Thermal correction to Enthalpy 0.015605 Eh
Thermal correction to Gibbs Free Energy -0.033109 Eh
Sum of electronic and zero-point Energies -289.777465 Eh
Sum of electronic and thermal Energies -289.769420 Eh
Sum of electronic and thermal Enthalpies -289.768476 Eh
Sum of electronic and thermal Free Energies -289.817190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6225 0.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8458 -81.5880 -76.2972 0.0000 0.0000 0.0000

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