GENERAL INFO

Title: /vacuum/complexes h2zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 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: -393.576251177 Eh
Zero-point correction 0.138133 Eh
Thermal correction to Energy 0.153054 Eh
Thermal correction to Enthalpy 0.153998 Eh
Thermal correction to Gibbs Free Energy 0.090826 Eh
Sum of electronic and zero-point Energies -393.438118 Eh
Sum of electronic and thermal Energies -393.423198 Eh
Sum of electronic and thermal Enthalpies -393.422253 Eh
Sum of electronic and thermal Free Energies -393.485425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1054 -0.0079 1.9213 1.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0939 -42.7048 -44.7586 0.0267 -0.2189 -0.0258

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