GENERAL INFO

Title: /vacuum/complexes fenilclrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 14 Cl 1 O 5 Rh 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: -1183.42695126 Eh
Zero-point correction 0.209448 Eh
Thermal correction to Energy 0.228477 Eh
Thermal correction to Enthalpy 0.229421 Eh
Thermal correction to Gibbs Free Energy 0.163602 Eh
Sum of electronic and zero-point Energies -1183.217503 Eh
Sum of electronic and thermal Energies -1183.198474 Eh
Sum of electronic and thermal Enthalpies -1183.197530 Eh
Sum of electronic and thermal Free Energies -1183.263349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1228 0.0066 0.0028 12.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1231 -59.8270 -67.6817 -0.0074 0.0018 0.3926

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