GENERAL INFO

Title: 000294194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11F7O2
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: -1349.89629765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6582 -3.1537 -0.8653 5.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3014 -126.4636 -123.9545 -2.8994 -3.8425 0.8086

JOB |

Energies

Energy Value Units
SCF Done: -1349.89626960 Eh
Zero-point correction 0.221050 Eh
Thermal correction to Energy 0.242061 Eh
Thermal correction to Enthalpy 0.243005 Eh
Thermal correction to Gibbs Free Energy 0.170432 Eh
Sum of electronic and zero-point Energies -1349.675220 Eh
Sum of electronic and thermal Energies -1349.654208 Eh
Sum of electronic and thermal Enthalpies -1349.653264 Eh
Sum of electronic and thermal Free Energies -1349.725837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7331 2.8320 -1.4021 5.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5490 -126.5728 -124.0039 -1.2963 4.4113 -0.3014

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