GENERAL INFO

Title: /vacuum/complexes hezrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 He 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -395.301253939 Eh
Zero-point correction 0.126385 Eh
Thermal correction to Energy 0.140628 Eh
Thermal correction to Enthalpy 0.141573 Eh
Thermal correction to Gibbs Free Energy 0.080580 Eh
Sum of electronic and zero-point Energies -395.174869 Eh
Sum of electronic and thermal Energies -395.160625 Eh
Sum of electronic and thermal Enthalpies -395.159681 Eh
Sum of electronic and thermal Free Energies -395.220674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.0133 1.4926 1.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7301 -41.7290 -45.2438 -0.0018 -0.0021 0.0145

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