GENERAL INFO

Title: /vacuum/complexes fenilomezrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 10 H 16 O 4 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: -738.838744880 Eh
Zero-point correction 0.246318 Eh
Thermal correction to Energy 0.267367 Eh
Thermal correction to Enthalpy 0.268311 Eh
Thermal correction to Gibbs Free Energy 0.187668 Eh
Sum of electronic and zero-point Energies -738.592426 Eh
Sum of electronic and thermal Energies -738.571378 Eh
Sum of electronic and thermal Enthalpies -738.570433 Eh
Sum of electronic and thermal Free Energies -738.651077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3006 1.3598 -0.0284 1.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6816 -98.9594 -105.2169 -7.3436 -0.5458 -0.0435

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