GENERAL INFO

Title: 000262950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F5O
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: -920.564850446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1238 -1.4542 -0.0688 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6701 -97.4727 -81.2268 2.0716 0.1183 -0.1780

JOB |

Energies

Energy Value Units
SCF Done: -920.564845633 Eh
Zero-point correction 0.143229 Eh
Thermal correction to Energy 0.157929 Eh
Thermal correction to Enthalpy 0.158873 Eh
Thermal correction to Gibbs Free Energy 0.102383 Eh
Sum of electronic and zero-point Energies -920.421617 Eh
Sum of electronic and thermal Energies -920.406917 Eh
Sum of electronic and thermal Enthalpies -920.405973 Eh
Sum of electronic and thermal Free Energies -920.462463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1558 -1.3622 -0.0124 4.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0677 -97.5528 -81.2263 1.5561 0.0457 -0.0170

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