GENERAL INFO

Title: /vacuum/complexes fenilclyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 14 Cl 1 O 5 Y 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1111.34395636 Eh
Zero-point correction 0.202880 Eh
Thermal correction to Energy 0.224980 Eh
Thermal correction to Enthalpy 0.225924 Eh
Thermal correction to Gibbs Free Energy 0.149704 Eh
Sum of electronic and zero-point Energies -1111.141076 Eh
Sum of electronic and thermal Energies -1111.118976 Eh
Sum of electronic and thermal Enthalpies -1111.118032 Eh
Sum of electronic and thermal Free Energies -1111.194252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0239 -0.1311 0.5229 18.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6396 -53.3510 -57.6399 -1.2585 3.0983 -0.4699

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