GENERAL INFO

Title: /vacuum/complexes fenilomeznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 10 O 1 Zn 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: -613.245671477 Eh
Zero-point correction 0.158264 Eh
Thermal correction to Energy 0.169562 Eh
Thermal correction to Enthalpy 0.170507 Eh
Thermal correction to Gibbs Free Energy 0.118448 Eh
Sum of electronic and zero-point Energies -613.087407 Eh
Sum of electronic and thermal Energies -613.076109 Eh
Sum of electronic and thermal Enthalpies -613.075165 Eh
Sum of electronic and thermal Free Energies -613.127224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6388 -1.2387 -0.0011 1.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7426 -64.3467 -71.4511 -6.3197 0.0070 0.0003

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