GENERAL INFO

Title: /vacuum/complexes fzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -492.580443984 Eh
Zero-point correction 0.126006 Eh
Thermal correction to Energy 0.140187 Eh
Thermal correction to Enthalpy 0.141131 Eh
Thermal correction to Gibbs Free Energy 0.079456 Eh
Sum of electronic and zero-point Energies -492.454438 Eh
Sum of electronic and thermal Energies -492.440257 Eh
Sum of electronic and thermal Enthalpies -492.439313 Eh
Sum of electronic and thermal Free Energies -492.500988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0016 -3.2929 3.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9882 -57.9946 -70.2838 0.0056 0.0110 -0.0054

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