GENERAL INFO

Title: /vacuum/metal_frag zrome3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 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: -392.389810684 Eh
Zero-point correction 0.125610 Eh
Thermal correction to Energy 0.137703 Eh
Thermal correction to Enthalpy 0.138647 Eh
Thermal correction to Gibbs Free Energy 0.083098 Eh
Sum of electronic and zero-point Energies -392.264201 Eh
Sum of electronic and thermal Energies -392.252108 Eh
Sum of electronic and thermal Enthalpies -392.251163 Eh
Sum of electronic and thermal Free Energies -392.306713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 -0.0057 -1.6520 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7260 -40.7603 -44.4174 -0.0022 0.0123 0.0166

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