GENERAL INFO

Title: 000297571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12HF9O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1430.12761596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7524 -0.1433 0.7250 1.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5737 -124.6344 -127.8879 5.0249 -5.8745 -0.3283

JOB |

Energies

Energy Value Units
SCF Done: -1430.12762712 Eh
Zero-point correction 0.106332 Eh
Thermal correction to Energy 0.125389 Eh
Thermal correction to Enthalpy 0.126333 Eh
Thermal correction to Gibbs Free Energy 0.057387 Eh
Sum of electronic and zero-point Energies -1430.021295 Eh
Sum of electronic and thermal Energies -1430.002238 Eh
Sum of electronic and thermal Enthalpies -1430.001294 Eh
Sum of electronic and thermal Free Energies -1430.070240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7542 -0.7024 0.2155 1.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4150 -127.9796 -124.5990 -5.3157 5.5915 0.0211

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