GENERAL INFO

Title: /vacuum/complexes fenilclzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 13 Cl 1 O 3 Zr 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: -1083.90493107 Eh
Zero-point correction 0.204042 Eh
Thermal correction to Energy 0.223730 Eh
Thermal correction to Enthalpy 0.224674 Eh
Thermal correction to Gibbs Free Energy 0.147089 Eh
Sum of electronic and zero-point Energies -1083.700889 Eh
Sum of electronic and thermal Energies -1083.681201 Eh
Sum of electronic and thermal Enthalpies -1083.680257 Eh
Sum of electronic and thermal Free Energies -1083.757842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4582 0.0161 -0.0387 4.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5390 -96.7566 -104.4958 -0.2466 0.3226 -0.0447

Report data Creative Commons License
This HTML file Creative Commons License