GENERAL INFO

Title: /vacuum/complexes fenilzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 14 O 3 Zr 1
Calculation type: Single point TS
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: -624.308388119 Eh
Zero-point correction 0.213557 Eh
Thermal correction to Energy 0.232047 Eh
Thermal correction to Enthalpy 0.232991 Eh
Thermal correction to Gibbs Free Energy 0.158820 Eh
Sum of electronic and zero-point Energies -624.094831 Eh
Sum of electronic and thermal Energies -624.076341 Eh
Sum of electronic and thermal Enthalpies -624.075397 Eh
Sum of electronic and thermal Free Energies -624.149568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1710 0.0068 -0.0176 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0234 -86.5972 -93.4453 -0.2322 0.3957 -0.0327

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