GENERAL INFO

Title: 000297570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13HF9O3
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: -1618.47821361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3706 -1.5888 -0.4415 1.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5604 -140.3729 -140.6348 13.1028 8.4609 -0.0662

JOB |

Energies

Energy Value Units
SCF Done: -1618.47820748 Eh
Zero-point correction 0.119562 Eh
Thermal correction to Energy 0.141745 Eh
Thermal correction to Enthalpy 0.142689 Eh
Thermal correction to Gibbs Free Energy 0.066026 Eh
Sum of electronic and zero-point Energies -1618.358646 Eh
Sum of electronic and thermal Energies -1618.336463 Eh
Sum of electronic and thermal Enthalpies -1618.335518 Eh
Sum of electronic and thermal Free Energies -1618.412181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4650 -1.6249 0.0026 1.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5544 -142.1192 -139.8516 15.2278 3.8385 0.8598

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