GENERAL INFO

Title: /vacuum/complexes fenilometicl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 Cl 3 O 1 Ti 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1785.32913300 Eh
Zero-point correction 0.127294 Eh
Thermal correction to Energy 0.141137 Eh
Thermal correction to Enthalpy 0.142081 Eh
Thermal correction to Gibbs Free Energy 0.082235 Eh
Sum of electronic and zero-point Energies -1785.201839 Eh
Sum of electronic and thermal Energies -1785.187996 Eh
Sum of electronic and thermal Enthalpies -1785.187052 Eh
Sum of electronic and thermal Free Energies -1785.246898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1435 1.1558 0.0000 5.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5253 -100.5782 -109.1418 -6.5319 -0.0003 0.0000

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