GENERAL INFO

Title: /vacuum/complexes pf3zrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 3 O 3 P 1 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: -1033.39752619 Eh
Zero-point correction 0.135285 Eh
Thermal correction to Energy 0.153411 Eh
Thermal correction to Enthalpy 0.154356 Eh
Thermal correction to Gibbs Free Energy 0.080386 Eh
Sum of electronic and zero-point Energies -1033.262241 Eh
Sum of electronic and thermal Energies -1033.244115 Eh
Sum of electronic and thermal Enthalpies -1033.243171 Eh
Sum of electronic and thermal Free Energies -1033.317140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5688 0.0151 0.0077 2.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1814 -67.4911 -67.5070 0.0583 0.0237 -0.0043

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