GENERAL INFO

Title: 000238424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F7O
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: -1156.96653573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8757 -1.1942 -1.4894 5.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5587 -105.5500 -101.5636 -2.2338 -0.4334 -1.7515

JOB |

Energies

Energy Value Units
SCF Done: -1156.96652578 Eh
Zero-point correction 0.133025 Eh
Thermal correction to Energy 0.149261 Eh
Thermal correction to Enthalpy 0.150205 Eh
Thermal correction to Gibbs Free Energy 0.087590 Eh
Sum of electronic and zero-point Energies -1156.833501 Eh
Sum of electronic and thermal Energies -1156.817265 Eh
Sum of electronic and thermal Enthalpies -1156.816321 Eh
Sum of electronic and thermal Free Energies -1156.878936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8102 0.9946 -1.8130 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4347 -100.9300 -106.1437 -0.1406 -3.1737 0.0497

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